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6BGX

LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)((4,4-difluorocyclohexyl)methoxy)methyl)-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid(Compound N42)

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 22-BM
Synchrotron siteAPS
Beamline22-BM
Temperature [K]100
Detector technologyCCD
Collection date2015-12-19
DetectorRAYONIX MX300-HS
Wavelength(s)1.00000
Spacegroup nameC 1 2 1
Unit cell lengths115.365, 61.850, 46.541
Unit cell angles90.00, 92.36, 90.00
Refinement procedure
Resolution46.501 - 1.882
R-factor0.2004
Rwork0.199
R-free0.23560
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)5e6h
RMSD bond length0.002
RMSD bond angle0.506
Data reduction softwareHKL-2000
Data scaling softwareHKL-2000
Phasing softwarePHENIX
Refinement softwarePHENIX (dev_2863)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]46.5011.920
High resolution limit [Å]1.8801.880
Rmerge0.1230.808
Rpim0.0520.432
Number of reflections257802062
<I/σ(I)>21.33
Completeness [%]96.878.5
Redundancy6.33.5
CC(1/2)0.681
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP2891.2-1.35 M (NH4)2SO4, 0.1 M Tris-HCl (pH 8.6-9.2), 0-20% glycerol, 25 mM (Na/K) dibasic/monobasic phosphate

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