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6X8E

Crystal structure of JAK2 with Compound 11

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 17-ID
Synchrotron siteAPS
Beamline17-ID
Temperature [K]100
Detector technologyPIXEL
Collection date2014-04-14
DetectorDECTRIS PILATUS 6M
Wavelength(s)1.00
Spacegroup nameP 1 21 1
Unit cell lengths36.719, 153.753, 53.073
Unit cell angles90.00, 110.21, 90.00
Refinement procedure
Resolution76.880 - 1.750
R-factor0.1831
Rwork0.181
R-free0.22540
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)2b7a
RMSD bond length0.010
RMSD bond angle1.040
Data reduction softwareXDS
Data scaling softwareAimless (0.2.8)
Refinement softwareBUSTER (2.11.5)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]153.750153.7501.840
High resolution limit [Å]1.7505.5301.750
Rmerge0.0570.0330.320
Rmeas0.0690.0400.440
Rpim0.0390.0220.301
Total number of observations12108458722347
Number of reflections4554917651833
<I/σ(I)>14.233.51.8
Completeness [%]81.997.722.7
Redundancy2.73.31.3
CC(1/2)0.9970.9980.646
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1EVAPORATION7.52980.1 M HEPES pH 7.5, 0.1 M sodium acetate trihydrate, and 30-35% PEG-3350

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