6H1H

Crystal structure of human Pirin in complex with compound 7 (PLX4720)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-12-02
Detector	DECTRIS PILATUS3 X 2M
Wavelength(s)	0.8726
Spacegroup name	P 21 21 21
Unit cell lengths	42.300, 67.408, 107.681
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.000 - 1.540
R-factor	0.16
Rwork	0.159
R-free	0.18300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jct
RMSD bond length	0.010
RMSD bond angle	1.050
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.300	1.570
High resolution limit [Å]	1.540	1.540
Rmerge	0.105	1.367
Number of reflections	46420	2277
<I/σ(I)>	10.1	1.3
Completeness [%]	99.9	99.6
Redundancy	6.5	6.4
CC(1/2)	0.998	0.344

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	1 microliter of protein 50 mg/mL and 1 microliter of reservoir solution containing 0.1 M HEPES (pH 7.5), 8 % ethylene glycol, 20 % (w/v) PEG 8,000, placed over 200 microliters of reservoir solution