6YQZ

N-terminal domain of BRD4 with biphenyl-methyamino-dimethylpyridazinone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-11-28
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	37.940, 44.370, 78.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.030 - 1.390
R-factor	0.1732
Rwork	0.172
R-free	0.20370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	In house structure
RMSD bond length	0.004
RMSD bond angle	1.194
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.030	39.025	1.470
High resolution limit [Å]	1.390	4.400	1.390
Rmerge		0.063	0.513
Rmeas	0.094	0.070	0.619
Rpim	0.043	0.031	0.338
Total number of observations		4345	10608
Number of reflections	26727	960	3684
<I/σ(I)>	9	20	1.9
Completeness [%]	98.5	99.1	95.2
Redundancy	4.1	4.5	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	20%w/v PEG 3350, 0.2M sodium sulphate,0.1M bis-tris-propane (pH 6.5)