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5V72

Crystal structure of NADPH-dependent glyoxylate/hydroxypyruvate reductase SMc04462 (SmGhrB) from Sinorhizobium meliloti in complex with citrate

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 21-ID-G
Synchrotron siteAPS
Beamline21-ID-G
Temperature [K]100
Detector technologyCCD
Collection date2014-07-25
DetectorMARMOSAIC 300 mm CCD
Wavelength(s)0.97856
Spacegroup nameP 1 21 1
Unit cell lengths63.188, 157.926, 64.719
Unit cell angles90.00, 110.74, 90.00
Refinement procedure
Resolution50.000 - 2.100
R-factor0.1662
Rwork0.164
R-free0.20400
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)5uog
RMSD bond length0.015
RMSD bond angle1.464
Data reduction softwareHKL-3000
Data scaling softwareHKL-3000
Phasing softwareMOLREP
Refinement softwareREFMAC (5.8.0158)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]50.00050.0002.140
High resolution limit [Å]2.1005.7002.100
Rmerge0.0960.0610.431
Rmeas0.1150.0730.515
Rpim0.0620.0400.279
Number of reflections682113445
<I/σ(I)>6.72.3
Completeness [%]98.489.899.1
Redundancy3.23.13.2
CC(1/2)0.9890.834
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP52890.2 uL of 13 mg/mL protein in 20 mM HEPES, pH 7.5, 150 mM sodium chloride, 10% glycerol, 0.1% sodium azide, 0.5 mM TCEP + 0.2 uL MCSG Suite II condition #9 (0.1 M sodium citrate, pH 5.0, 20% w/v PEG6000), equilibrated against 1.5 M sodium chloride in a 96-well 3-drop crystallization plate (Swissci), incubated with 1/50 v/v 2 mg/mL chymotrypsin solution at 289 K for 3 hours prior to crystallization

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