- PDB-4qt0: Crystal structure of human muscle L-lactate dehydrogenase in comp... -
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Basic information
Entry
Database: PDB / ID: 4qt0
Title
Crystal structure of human muscle L-lactate dehydrogenase in complex with inhibitor 1, 3-{[3-CARBAMOYL-7-(2,4-DIMETHOXYPYRIMIDIN-5-YL)QUINOLIN-4-YL]AMINO}BENZOIC ACID
Monochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 3.2→34.6 Å / Num. obs: 69933 / % possible obs: 99.8 % / Observed criterion σ(I): 2 / Redundancy: 7.4 % / Biso Wilson estimate: 57.9 Å2 / Rsym value: 0.178 / Net I/σ(I): 13.7
Reflection shell
Resolution: 3.24→3.31 Å / Redundancy: 7.5 % / Mean I/σ(I) obs: 1.9 / Rsym value: 1.303 / % possible all: 100
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Processing
Software
Name
Version
Classification
Blu-Ice
datacollection
REFMAC
5.7.0029
refinement
XDS
datareduction
XSCALE
datascaling
Refinement
Resolution: 3.2→34.59 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.85 / SU B: 44.937 / SU ML: 0.34 / Cross valid method: THROUGHOUT / σ(F): 2 / ESU R Free: 0.502 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.271
3762
5.4 %
RANDOM
Rwork
0.172
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obs
0.177
66105
99.7 %
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all
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69933
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK