9BV7

Crystal structure of human CYP3A4 in complex with SJ000310315

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-31
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9200
Spacegroup name	I 2 2 2
Unit cell lengths	76.828, 101.944, 127.353
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.190 - 3.210
R-factor	0.2358
Rwork	0.235
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.498
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]	44.180	3.430
High resolution limit [Å]	3.210	3.210
Rmerge	0.122	0.767
Rmeas	0.132	0.825
Rpim	0.048	0.416
Number of reflections	8457	1481
<I/σ(I)>	10.4	2.5
Completeness [%]	99.9	99.8
Redundancy	7.3	7.4
CC(1/2)	0.998	0.798

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6	291	0.1 M MIB, pH 6.0, 0.1 M NaCl, 15% PEG 3350