5VS7

Bromodomain of PF3D7_1475600 from Plasmodium falciparum complexed with peptide H4K5ac

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	2017-02-18
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97914
Spacegroup name	P 21 21 21
Unit cell lengths	40.110, 41.510, 73.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.540 - 2.040
R-factor	0.212
Rwork	0.210
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nxj
RMSD bond length	0.010
RMSD bond angle	0.670
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.080
High resolution limit [Å]	2.040	2.040
Rmerge	0.074	0.573
Rmeas	0.080	0.071
Rpim	0.031	0.028
Total number of observations	53254
Number of reflections	8199	480
<I/σ(I)>	7.2
Completeness [%]	99.5	99
Redundancy	6.5	5.1
CC(1/2)		0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.9	277	The protein was crystallized at 277K in 25% PEG3350, 0.1 M HEPES pH 7.9, using the vapor diffusion sitting drop method. Final concentration of 2 mM peptide H4K5ac (GRGKacGGK) was added directly to the concentrated protein immediately prior to setting up the crystallization plate.