5TCM

First Bromodomain from Leishmania donovani LdBPK.091320 complexed with BI-2536

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-02
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97880
Spacegroup name	C 1 2 1
Unit cell lengths	101.332, 85.250, 57.277
Unit cell angles	90.00, 94.46, 90.00

Refinement procedure

Resolution	44.050 - 2.200
R-factor	0.184
Rwork	0.182
R-free	0.21800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tck
RMSD bond length	0.010
RMSD bond angle	0.670
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	BUSTER-TNT (2.10.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	5.970	2.240
High resolution limit [Å]	2.200	4.740	2.200
Rmerge	0.132	0.071	0.585
Rmeas	0.148
Rpim	0.065
Total number of observations	110927
Number of reflections	24639
<I/σ(I)>	4.8
Completeness [%]	99.0	98.4	97.2
Redundancy	4.5	4.4	4.3
CC(1/2)		0.992	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	The protein was crystallized at 293 K with 2M NaFormate, 0.1M BTP 7.0 and 1.0 M Cesium chloride with BI2536 using the sitting drop method.