7N4R

Bruton's tyrosine kinase in complex with compound 21

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2008-03-27
Detector	RAYONIX MX-225
Wavelength(s)	1
Spacegroup name	P 21 21 2
Unit cell lengths	71.800, 104.691, 38.053
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.560 - 1.620
R-factor	0.1936
Rwork	0.192
R-free	0.22210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5p9j
RMSD bond length	0.016
RMSD bond angle	1.473
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHENIX (1.19.1_4122+SVN)
Refinement software	PHENIX (1.19.1_4122+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.760	1.710
High resolution limit [Å]	1.620	1.620
Rmerge	0.136	0.461
Number of reflections	36187	44630
<I/σ(I)>	8.9
Completeness [%]	96.6
Redundancy	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1M BisTRIS pH 6.5, 0.2M Ammonium Acetate, 0.1M Guanidine HCl, 20% PEG2200 MME