4WPD

X-ray Crystal Structure of CYP119 complexed with 4-(4-flourophenyl)-1H-imidazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-07-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.127
Spacegroup name	P 21 21 21
Unit cell lengths	78.801, 95.458, 106.715
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.420 - 2.001
R-factor	0.1584
Rwork	0.157
R-free	0.19910
RMSD bond length	0.037
RMSD bond angle	1.036
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.100	2.120
High resolution limit [Å]	2.000	2.000
Rmerge		0.422
Number of reflections	54418
<I/σ(I)>	15.5	4
Completeness [%]	99.1	96.6
Redundancy	3.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	Well solution contained: 2% PEG 8K, 400 mM MgCl2 and 100 mM LiCl2 Additive contained: 1.4 ammonium sulfate, 80 mM sodium acetate, pH 4.5, 20 mM sodium acetate pH 5.6, 20% glycerol, and 200 mM NaCl