7MK8

Crystal structure of a surface mutant of human fetal-specific CYP3A7 bound to dithiothreitol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	103
Detector technology	PIXEL
Collection date	2020-07-11
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.98
Spacegroup name	C 2 2 21
Unit cell lengths	72.290, 205.120, 156.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.674 - 2.150
R-factor	0.2053
Rwork	0.203
R-free	0.25280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.007
RMSD bond angle	0.923
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	85.790	2.270
High resolution limit [Å]	2.150	2.150
Rmerge	0.119	1.628
Rpim	0.044	0.579
Number of reflections	63247	9183
<I/σ(I)>	10.7	1.4
Completeness [%]	99.5	99.6
Redundancy	8.4	8.7
CC(1/2)	0.999	0.635

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	PEG 3350, BisTris, ammonium sulphate