4YHF

Bruton's tyrosine kinase in complex with a t-butyl cyanoacrylamide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	43.770, 77.090, 88.030
Unit cell angles	90.00, 96.43, 90.00

Refinement procedure

Resolution	38.550 - 2.200
R-factor	0.1762
Rwork	0.174
R-free	0.20790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gen
RMSD bond length	0.004
RMSD bond angle	0.848
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.550	2.280
High resolution limit [Å]	2.200	2.200
Number of reflections	29610
<I/σ(I)>	11.8
Completeness [%]	100.0	100
Redundancy	4.3	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M MES pH 6.5, 0.2 M (NH4)SO4, and 30% (w/v) PEG 5000 MME