6C93

Effects of the E310A Mutation of Cytochrome P450 4B1 (CYP4B1) on n-Octane binding and Heme Ruffling

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 32 2 1
Unit cell lengths	109.435, 109.435, 126.443
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.510 - 2.674
R-factor	0.1918
Rwork	0.189
R-free	0.23780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5t6q
RMSD bond length	0.013
RMSD bond angle	1.055
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.510	2.800
High resolution limit [Å]	2.674	2.674
Rmerge	0.049	0.458
Number of reflections	24818	3162
<I/σ(I)>	20.8	3.1
Completeness [%]	98.3	95.2
Redundancy	5.6
CC(1/2)	0.998	0.882

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	PEG 3350, tri-sodium citrate, sodium chloride, lithium sulfate