6UNM

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	2018-05-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	149.530, 97.910, 92.300
Unit cell angles	90.00, 123.57, 90.00

Refinement procedure

Resolution	62.295 - 2.830
R-factor	0.2329
Rwork	0.231
R-free	0.28180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.006
RMSD bond angle	0.884
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]	76.980	76.980	2.980
High resolution limit [Å]	2.830	8.950	2.830
Rmerge	0.068	0.034	1.688
Rmeas	0.077	0.039	1.916
Rpim	0.035	0.019	0.885
Total number of observations	115703	3656	16876
Number of reflections	25711	845	3775
<I/σ(I)>	8.9	29.2	0.8
Completeness [%]	97.0	96.9	97.3
Redundancy	4.5	4.3	4.5
CC(1/2)	0.999	0.999	0.388

Crystallization Conditions

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