7KVP

Human CYP3A4 bound to an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	77
Detector technology	PIXEL
Collection date	2017-07-18
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	78.190, 102.340, 128.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.768 - 2.750
R-factor	0.2298
Rwork	0.227
R-free	0.27250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.004
RMSD bond angle	0.731
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]	80.000	2.900
High resolution limit [Å]	2.750	2.750
Number of reflections	13250	1913
<I/σ(I)>	5.9
Completeness [%]	97.3
Redundancy	3.3
CC(1/2)	0.998	0.481

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7	298	PEG 3350, sodium malonate