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8CNP

Human Aldose Reductase Mutant L300G in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsBESSY BEAMLINE 14.2
Synchrotron siteBESSY
Beamline14.2
Temperature [K]100
Detector technologyPIXEL
Collection date2020-02-02
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.9184
Spacegroup nameP 1 21 1
Unit cell lengths47.288, 66.640, 49.290
Unit cell angles90.00, 92.12, 90.00
Refinement procedure
Resolution49.260 - 0.940
R-factor0.1113
Rwork0.111
R-free0.12790
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)4prr
RMSD bond length0.006
RMSD bond angle1.003
Data reduction softwareXDS
Data scaling softwareXDS
Phasing softwarePHASER
Refinement softwarePHENIX (1.18.2_3874)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]49.2601.000
High resolution limit [Å]0.9400.940
Number of reflections19007426178
<I/σ(I)>18.252.6
Completeness [%]95.981.9
Redundancy3.872.9
CC(1/2)1.0000.810
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP529150 mM Di-Ammoniumhydrogen citrate pH 5: 15 mg/mL hAR, 5.2 mg/mL DTT, 0.7 mg/mL NADP+, 5% (w/v) PEG 6000; Reservoir: 120 mM Di-Ammoniumhydrogen citrate pH 5, 20% (w/v) PEG 6000; Soaking: 120 mM di-ammonium hydrogen citrate pH 5.0, 25% PEG 6000, saturated with ligand

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