6F85

Crystal structure of cytochrome P450 CYP260A1 (S276N) bound with histidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	100.378, 64.382, 128.130
Unit cell angles	90.00, 112.61, 90.00

Refinement procedure

Resolution	46.330 - 2.050
R-factor	0.1832
Rwork	0.182
R-free	0.21330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5liv
RMSD bond length	0.016
RMSD bond angle	1.461
Data reduction software	XDS
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.330	46.330	2.110
High resolution limit [Å]	2.050	8.940	2.050
Rmerge	0.047	0.024	0.395
Rmeas	0.054	0.027	0.450
Rpim	0.026	0.013	0.211
Number of reflections	47060	607	3586
<I/σ(I)>	17.8
Completeness [%]	99.2	98	98.7
Redundancy	4.3	3.9	4.4
CC(1/2)	0.999	0.999	0.917

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 M Bis-Tris propane pH 6.5, 14% (w/v) PEG 3350, 0.25 M NaNO3