5C4Q

Crystal Structure Analysis of bromodomain from Leishmania donovani complexed with bromosporine

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	2015-06-09
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	88.916, 34.385, 86.463
Unit cell angles	90.00, 117.58, 90.00

Refinement procedure

Resolution	19.160 - 1.932
R-factor	0.1842
Rwork	0.181
R-free	0.23980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hbw
RMSD bond length	0.012
RMSD bond angle	1.032
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.960
High resolution limit [Å]	1.930	5.210	1.930
Rmerge	0.094	0.055	0.445
Rmeas	0.109	0.063	0.557
Rpim	0.055	0.032	0.329
Total number of observations	61331
Number of reflections	16741
<I/σ(I)>	7.2
Completeness [%]	94.9	99.5	61.6
Redundancy	3.7	3.8	2
CC(1/2)		0.996	0.756

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	2.4 M sodium malonate