4Z9G

Crystal structure of human corticotropin-releasing factor receptor 1 (CRF1R) in complex with the antagonist CP-376395 in a hexagonal setting with translational non-crystallographic symmetry

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	200
Detector technology	PIXEL
Collection date	2012-02-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96860
Spacegroup name	P 6
Unit cell lengths	189.359, 189.359, 88.575
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.910 - 3.183
R-factor	0.2467
Rwork	0.244
R-free	0.28860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4k5y
RMSD bond length	0.006
RMSD bond angle	0.882
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER
Refinement software	PHENIX (1.8.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.480	45.480	3.380
High resolution limit [Å]	3.180	9.550	3.180
Rmerge	0.179	0.068	0.720
Rpim	0.094	0.032	0.481
Total number of observations	109312	5579	10283
Number of reflections	28527
<I/σ(I)>	6.4	22.5	1.8
Completeness [%]	93.7	96.6	82
Redundancy	3.8	4.9	2.5
CC(1/2)	0.990	0.995	0.089

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	5.5	295.6	30% (V/V) PEG 400, 0.2M LITHIUM SULPHATE, 0.1M SODIUM CITRATE 5.5