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4CRA

Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeROTATING ANODE
Source detailsRIGAKU FR-E+
Temperature [K]100
Detector technologyCCD
Collection date2010-06-28
DetectorRIGAKU SATURN A200
Spacegroup nameI 2 3
Unit cell lengths120.990, 120.990, 120.990
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution85.660 - 1.800
R-factor0.1859
Rwork0.185
R-free0.20868
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.007
RMSD bond angle1.129
Data reduction softwareMOSFLM
Data scaling softwareSCALA
Phasing softwareMOLREP
Refinement softwareREFMAC (5.8.0049)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]23.8001.850
High resolution limit [Å]1.8001.800
Rmerge0.0900.940
Number of reflections27223
<I/σ(I)>12.31.6
Completeness [%]99.198.1
Redundancy4.64.3
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
18.52M AMMONIUM SULFATE, 0.1M TRIS-CL PH 8.5, 0.2M NACL

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