T-Q ester bond containing domain / T-Q ester bond containing domain / Domain of unknown function DUF5979 / Domain of unknown function (DUF5979) / membrane / LPXTG-motif cell wall anchor domain protein
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9537 Å / Relative weight: 1
Reflection
Resolution: 1.5→79.547 Å / Num. obs: 43553 / % possible obs: 97.1 % / Redundancy: 7.4 % / CC1/2: 1 / Net I/σ(I): 22.3
Reflection shell
Resolution: 1.5→1.53 Å / Redundancy: 7 % / Mean I/σ(I) obs: 2.7 / Num. measured obs: 2081 / CC1/2: 0.919 / % possible all: 95.5
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0103
refinement
XDS
datareduction
Aimless
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: in-house SAD model Resolution: 1.5→79.55 Å / Cor.coef. Fo:Fc: 0.941 / Cor.coef. Fo:Fc free: 0.924 / SU B: 2.193 / SU ML: 0.079 / Cross valid method: THROUGHOUT / ESU R: 0.096 / ESU R Free: 0.097 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.26653
2217
5.1 %
RANDOM
Rwork
0.23383
-
-
-
obs
0.23546
41295
96.78 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å