9BV6

Crystal structure of human CYP3A4 in complex with SJ000388260

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-18
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9794
Spacegroup name	I 2 2 2
Unit cell lengths	75.878, 100.692, 123.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.180 - 3.100
R-factor	0.2466
Rwork	0.245
R-free	0.26820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.507
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.180	3.320
High resolution limit [Å]	3.100	3.100
Rmerge	0.098	0.916
Rmeas	0.104	0.387
Rpim	0.032	0.281
Number of reflections	8850	1575
<I/σ(I)>	15.2	2.6
Completeness [%]	99.9	99.4
Redundancy	10.9	11.2
CC(1/2)	0.995	0.837

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	0.1 M sodium malonate, pH 7.0, 22% PEG 2000