4NQN

Crystal Structure of the bromodomain of human BRD9 in complex with a triazolo-phthalazine ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-10-20
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	47.120, 48.420, 69.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.210 - 1.730
R-factor	0.1904
Rwork	0.188
R-free	0.24480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hme
RMSD bond length	0.016
RMSD bond angle	1.587
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.210	24.210	1.820
High resolution limit [Å]	1.730	5.470	1.730
Rmerge	0.060	0.047	0.523
Number of reflections	17147
<I/σ(I)>	12.6	26.1	2
Completeness [%]	99.9	99.1	99.9
Redundancy	4.4	4	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	20% PEG 3350, 0.20M KSCN, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K