5W0Q

CREBBP Bromodomain in complex with Cpd17 (N,2,7-trimethyl-2,3-dihydro-4H-benzo[b][1,4]oxazine-4-carboxamide)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17B1
Synchrotron site	SSRF
Beamline	BL17B1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-05-14
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	I 2 2 2
Unit cell lengths	49.119, 55.862, 107.298
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.775 - 1.700
R-factor	0.1888
Rwork	0.188
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i8b
RMSD bond length	0.002
RMSD bond angle	0.587
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (dev_2747)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.775	50.000	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.072	0.046	0.556
Rmeas	0.085	0.055	0.656
Rpim	0.045	0.029	0.343
Number of reflections	16387
<I/σ(I)>	9.6
Completeness [%]	99.1	93.8	99.9
Redundancy	3.4	3.3	3.5
CC(1/2)		0.994	0.821

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	277	0.1M Bis-Tris pH 6.5, 0.2M Li2SO4, 25% PEG3350