6Q7N

Crystal structure of BH32 alkylated with the mechanistic inhibitor 2-bromoacetophenone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-05
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	34.571, 70.549, 53.004
Unit cell angles	90.00, 103.48, 90.00

Refinement procedure

Resolution	41.620 - 2.020
R-factor	0.1985
Rwork	0.197
R-free	0.23610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2uw6
RMSD bond length	0.002
RMSD bond angle	0.435
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (dev_3304)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.620	2.100
High resolution limit [Å]	2.020	2.020
Rmerge	0.036	0.580
Rmeas	0.043
Rpim	0.023	0.370
Number of reflections	15995	1586
<I/σ(I)>	17.83	2.03
Completeness [%]	98.0	98.94
Redundancy	3.4	3.3
CC(1/2)	0.990	0.840

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M sodium acetate trihydrate, 0.1 M Tris pH 8.5, 30 % w/v PEG 4000.