4QEV

Crystal structure of BRD2(BD2) mutant with ligand ME bound (METHYL (2R)- 2-[(4S)-6-(4-CHLOROPHENYL)-8-METHOXY-1-METHYL-4H-[1,2,4]TRIAZOLO[4,3-A][1, 4]BENZODIAZEPIN-4-YL]PROPANOATE)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2013-04-04
Detector	Bruker Platinum 135
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	52.516, 71.468, 32.067
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.070 - 1.800
R-factor	0.18902
Rwork	0.187
R-free	0.22614
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dvv
RMSD bond length	0.009
RMSD bond angle	1.479
Data reduction software	PROTEUM PLUS (PLUS)
Data scaling software	PROTEUM PLUS (PLUS)
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.100	32.000	1.830
High resolution limit [Å]	1.800	7.860	1.800
Rmerge	0.110	0.062	0.462
Number of reflections	11157
<I/σ(I)>	11.3	26.98	3.06
Completeness [%]	100.0	100	100
Redundancy	6.4	8.76	3.72

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.1M Hepes, 0.2M Imidazole, 41% PEG400, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 293K