Journal: To be Published Title: Crystal structure of CbXyn10B from Caldicellulosiruptor bescii and its mutant(E139A) in complex with xylotriose Authors: An, J. / Feng, Y. / Wu, G.
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 2.05→50 Å / Num. obs: 25400 / % possible obs: 99.9 % / Redundancy: 14.1 % / Rmerge(I) obs: 0.137 / Χ2: 1 / Net I/σ(I): 10.6
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
Diffraction-ID
% possible all
2.05-2.12
14.2
0.435
2502
0.999
1
100
2.12-2.21
14.2
0.349
2482
1.001
1
100
2.21-2.31
14.2
0.289
2493
0.998
1
100
2.31-2.43
14.3
0.241
2521
1.001
1
100
2.43-2.58
14.3
0.21
2503
1.003
1
100
2.58-2.78
14.4
0.175
2512
1.001
1
100
2.78-3.06
14.3
0.148
2548
1
1
100
3.06-3.51
14.3
0.133
2552
0.998
1
100
3.51-4.42
13.7
0.108
2570
1.001
1
99.8
4.42-50
13.3
0.094
2717
0.999
1
99.1
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
REFMAC
5.6.0117
refinement
PDB_EXTRACT
3.11
dataextraction
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.05→50 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.93 / SU B: 8.489 / SU ML: 0.106 / Cross valid method: THROUGHOUT / ESU R: 0.188 / ESU R Free: 0.17 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23557
1292
5.1 %
RANDOM
Rwork
0.18834
-
-
-
obs
0.19068
24052
99.8 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK