7N4S

Bruton's tyrosine kinase in complex with compound 65

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-D
Temperature [K]	100
Detector technology	CCD
Collection date	2008-06-11
Detector	RIGAKU
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	72.372, 104.158, 38.016
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.030 - 2.050
R-factor	0.2454
Rwork	0.244
R-free	0.27630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5p9j
RMSD bond length	0.003
RMSD bond angle	0.630
Data reduction software	HKL-2000
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.120
High resolution limit [Å]	2.050	2.050
Rmerge	0.116	0.553
Number of reflections	30368	2909
<I/σ(I)>	10.2
Completeness [%]	87.9
Redundancy	1.5

Crystallization Conditions

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