4Y03

Crystal Structure of the fifth bromodomain of human PB1 in complex with salicylic acid

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	2011-05-20
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5
Spacegroup name	P 21 21 21
Unit cell lengths	41.680, 58.480, 139.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.140 - 1.940
R-factor	0.2341
Rwork	0.232
R-free	0.28090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.438
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]	23.143	23.143	2.040
High resolution limit [Å]	1.935	6.120	1.930
Rmerge	0.071	0.039	0.743
Rmeas	0.079
Rpim	0.034	0.020	0.339
Total number of observations	116598	4455	14365
Number of reflections	24168
<I/σ(I)>	14.1	33.4	2
Completeness [%]	92.3	97.8	73.9
Redundancy	4.8	4.8	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	K3(citrate), 20% PEG3350, 10% EtGly