6MA8

Human CYP3A4 bound to PMSF

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	77
Detector technology	CCD
Collection date	2014-12-17
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.19
Spacegroup name	I 2 2 2
Unit cell lengths	77.220, 99.620, 131.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.218 - 1.830
R-factor	0.1847
Rwork	0.182
R-free	0.22860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.007
RMSD bond angle	0.964
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]	66.640	1.930
High resolution limit [Å]	1.830	1.830
Rmerge	0.071	1.635
Rpim	0.035	0.737
Number of reflections	45087	6526
<I/σ(I)>	9	0.8
Completeness [%]	99.8	100
Redundancy	4.8	4.8
CC(1/2)	0.998	0.330

Crystallization Conditions

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