5TB6

Structure of bromodomain of CREBBP with a pyrazolo[4,3-c]pyridin fragment

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	2011-05-24
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.52
Spacegroup name	P 21 21 21
Unit cell lengths	24.450, 45.340, 104.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.520 - 1.790
R-factor	0.1749
Rwork	0.172
R-free	0.24350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dwy
RMSD bond length	0.016
RMSD bond angle	1.478
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	21.520	21.520	1.890
High resolution limit [Å]	1.790	5.660	1.790
Rmerge		0.048	0.539
Rmeas	0.118
Rpim	0.062
Total number of observations	37484
Number of reflections	11330
<I/σ(I)>	8.3	4.4	1.4
Completeness [%]	97.8	97.6	97.7
Redundancy	3.3	3.3	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.15M KSCN 15% PEG 3350 5% EtGly