6UNJ

Human CYP3A4 bound to an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	77
Detector technology	PIXEL
Collection date	2018-05-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	152.989, 98.080, 93.429
Unit cell angles	90.00, 124.04, 90.00

Refinement procedure

Resolution	47.294 - 2.600
R-factor	0.2548
Rwork	0.253
R-free	0.28780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.004
RMSD bond angle	0.674
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	77.570	77.570	2.740
High resolution limit [Å]	2.600	8.220	2.600
Rmerge	0.083	0.032	3.053
Rmeas	0.091	0.035	3.339
Rpim	0.036	0.014	1.327
Total number of observations	196720	6408	29141
Number of reflections	32836	1061	4824
<I/σ(I)>	7.6	33.2	0.5
Completeness [%]	93.2	91.3	94.6
Redundancy	6	6	6
CC(1/2)	0.999	0.999	0.328

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		298	PEG3350, sodium malonate