h Σi I i( h), where n is the number of independent observations of I(h). dCC1/2 is the Pearson correlation coefficient calculated between two random half data sets.
Structure of disulfide-bridged CsdE Plos ONE, Supplementary Information
S1 Table. Crystallographic data collection and refinement statistics
Data collection Diffraction source Wavelength (Å) Temperature (K) Detector Crystal-detector distance (mm) Rotation range per image (º) Total rotation range (º) Exposure time per image (s) Space group Cell dimensions a, b, c (Å) α, β, γ (º) Mosaicity (º) Resolution range (Å)
Se-SAD (peak)
CsdE (PDB 5nq6)
ESRF ID23-1 0.97885 100 ADSC Quantum 315 CCD 415.9 1.0 360.0 0.5 P 32 2
ALBA BL13-XALOC 0. 97949 100 Dectris Pilatus 6M 601.8 1.0 180.0 1.0 P 32 2
58.53, 58.53, 153.42 90, 90, 120 0.268 42.3−2.95 (3.06−2.95) Total No. of reflections 143,890 (14,015) No. of unique reflections 6880 (663) Completeness (%) 100 (100) Anomalous Completeness (%) 100 (96.3) Redundancy 20.9 (21.1) Anomalous Redundancy 11.4 (11.1) Mean I / σ(I) 25.69 (4.45) Rmergeb 0.1574 (0.978) c Rmeas 0.1614 (1.002) 2 Overall B-factor from Wilson plot (Å ) 57.89 CC1/2d 0.999 (0.835) CC*e 1.000 (0.954) |DANO| / σ(DANO) 1.262 (0.807) Refinement and validation No. of reflections used in refinement No. of reflections used for Rfree Rworkf Rfreeg No. of atoms All (non-H) Protein Ligands Water No. of residues (chains) R.m.s. deviations
58.43, 58.43, 150.45 90, 90, 120 0.198 47.9−2.40 (2.49−2.40) 91,238 (3517) 12,185 (1143) 99.31 (96.05) 7.5 (3.1) 13.45 (1.60)a 0.0927 (0.711) 0.0992 (0.853) 44.91 0.999 (0.581) 1.000 (0.857) 12,174 (1143) 583 (49) 0.191 (0.264) 0.248 (0.338) 2267 2185 35 47 283 (2)
Structure of disulfide-bridged CsdE Plos ONE, Supplementary Information
Bond lengths (Å) Bond angles (º) B-factors (Å2) All Protein Ligands Water Ramachandran plot Favored (%) Allowed (%) Outliers (%) Rotamer outliers (%) Clashscore
0.008 1.02 56.17 56.00 70.13 53.34 98.58 1.42 0.00 0.00 10.05
Values for the higher resolution shell are given in parentheses. a
The maximum resolution of the native data set was chosen so that CC1/2 > 0.5 and the mean I / σ(I) > 1.5;
the resolution at which the mean I / σ(I) falls below 2.0 is 2.48 Å. b
Rmerge = Σh Σi |Ii(h) − | / Σh Σi Ii(h), where h = (hkl), Ii(h) is the ith measurement and is the
weighted mean of all measurements of I(h) c
Rmeas = Σh (n / n − 1)1/2 Σin |Ii(h) − | / Σh Σi Ii(h), where n is the number of independent
observations of I(h) d e f
CC1/2 is the Pearson correlation coefficient calculated between two random half data sets
CC* is the CC of the full data set against the true intensities, estimated from CC* = [2 CC1/2 / (1 + CC1/2)]1/2.
Rwork = Σh |FO − FC| / Σh FO, where FO and FC are the observed and calculated structure factor amplitudes
of reflection h g
Rfree is as Rwork, but calculated with 5% of randomly chosen reflections omitted from refinement
