CRYSTAL STRUCTURE OF putative transcriptional regulator LacI from Bacillus cereus subsp. cytotoxis NVH 391-98
Components
putative transcriptional regulator
Keywords
transcription regulator / STRUCTURAL GENOMICS / PROTEIN STRUCTURE INITIATIVE / NEW YORK STRUCTURAL GENOMIX RESEARCH CONSORTIUM / NYSGXRC / DNA-binding / Transcription / Transcription regulation / PSI-2 / New York SGX Research Center for Structural Genomics
Protocol: SINGLE WAVELENGTH / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9791 Å / Relative weight: 1
Reflection
Resolution: 2.7→50 Å / Num. obs: 48261 / % possible obs: 99.9 % / Redundancy: 6.4 % / Rmerge(I) obs: 0.096 / Net I/σ(I): 8
Reflection shell
Resolution: 2.7→2.75 Å / Redundancy: 4.9 % / % possible all: 99.5
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
REFMAC
5.5.0089
refinement
PDB_EXTRACT
3.005
dataextraction
HKL-2000
datareduction
SHELXS
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.8→20 Å / Cor.coef. Fo:Fc: 0.943 / Cor.coef. Fo:Fc free: 0.911 / Occupancy max: 1 / Occupancy min: 0.4 / SU B: 21.107 / SU ML: 0.181 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.123 / ESU R Free: 0.066 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. The maltose binding is only suggested based a) on the shape of electron density, b) the fact that other members of this group of proteins ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. The maltose binding is only suggested based a) on the shape of electron density, b) the fact that other members of this group of proteins bind maltose or lactose, c) suggested inhibitor makes multiple favorable contacts in the binding site. Lactose does not fit the density, but we can not exclude that some other similar sugar is bound. PLEASE REMOVE "complexed with maltose" from the title, and just add remark that maltose binding is SUGGESTED.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24388
1191
5.1 %
RANDOM
Rwork
0.20297
-
-
-
obs
0.20503
22103
99.59 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK
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