4PKL

Bromodomain of Trypanosoma brucei BDF2 With IBET-151

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	55.869, 62.091, 62.117
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.059 - 1.251
R-factor	0.1695
Rwork	0.169
R-free	0.17920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.084
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.290
High resolution limit [Å]	1.250	1.250
Rmerge		0.946
Number of reflections	60028
<I/σ(I)>	37.4	2.1
Completeness [%]	99.9	100
Redundancy	7	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	sodium potassium phosphate pH 6.6, acetate pH 4.1, 1-propanol