4QEW

Crystal structure of BRD2(BD2) mutant with ligand ET 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]BUTANOATE)

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	52.379, 71.033, 31.979
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.540 - 1.700
R-factor	0.17817
Rwork	0.177
R-free	0.20984
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dvv
RMSD bond length	0.010
RMSD bond angle	1.525
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]	42.200	42.200	1.730
High resolution limit [Å]	1.700	7.970	1.700
Rmerge	0.077	0.041	0.399
Number of reflections	13007
<I/σ(I)>	15.2	45.75	2.63
Completeness [%]	100.0	100	100
Redundancy	6.2	10.24	3.69

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