7AMC

SmBRD3(2), Bromodomain 2 of the Bromodomain 3 protein from Schistosoma mansoni in complex with iBET726

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-15
Detector	DECTRIS EIGER R 4M
Wavelength(s)	0.97862
Spacegroup name	C 2 2 21
Unit cell lengths	51.801, 83.250, 126.605
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.982 - 1.220
R-factor	0.1594
Rwork	0.159
R-free	0.17600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3jvl
Data reduction software	DIALS (1.12.5)
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.990	43.990	1.250
High resolution limit [Å]	1.220	5.460	1.220
Rmerge	0.193	0.175	2.051
Rmeas	0.201	0.182	2.158
Rpim	0.056	0.052	0.660
Total number of observations		12369	63122
Number of reflections	157260	1021	5962
<I/σ(I)>	6.2	12.8	1.1
Completeness [%]	100.0	99.9	100
Redundancy	12.4	12.1	10.6
CC(1/2)	0.986	0.981	0.614

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2 M Sodium dihydrogen Phosphate monohydrate, 20% w/v PEG 3350