5F0A

CRYSTAL STRUCTURE OF PVX_084705 WITH BOUND 1-tert-butyl-3-(3-chlorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine INHIBITOR

Replaces:  4WJC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-26
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97945
Spacegroup name	C 1 2 1
Unit cell lengths	192.172, 117.452, 67.699
Unit cell angles	90.00, 94.55, 90.00

Refinement procedure

Resolution	50.000 - 2.600
R-factor	0.21026
Rwork	0.209
R-free	0.24238
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4MYI
RMSD bond length	0.007
RMSD bond angle	1.119
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.640
High resolution limit [Å]	2.600	2.600
Rmerge	0.080	0.842
Number of reflections	45908
<I/σ(I)>	9.2
Completeness [%]	99.0	99.3
Redundancy	3.5	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	5% TACSIMATE, 0.1 M HEPES PH 7.0, 10% PEG 5000 MME, 16% SPERMIDINE