6UNL

CYP3A4 bound to an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	77
Detector technology	PIXEL
Collection date	2017-03-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033
Spacegroup name	I 2 2 2
Unit cell lengths	76.729, 101.810, 126.859
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.229 - 2.550
R-factor	0.2102
Rwork	0.207
R-free	0.27630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.011
RMSD bond angle	1.203
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]	79.400	79.400	2.690
High resolution limit [Å]	2.550	8.060	2.550
Rmerge	0.099	0.068	1.770
Rmeas	0.112	0.078	1.981
Rpim	0.050	0.037	0.868
Total number of observations	72632	2358	10528
Number of reflections	15929	527	2289
<I/σ(I)>	7.7	19.8	0.8
Completeness [%]	96.8	91.8	97.2
Redundancy	4.6	4.5	4.6
CC(1/2)	0.996	0.994	0.380

Crystallization Conditions

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