5TE8

Crystal structure of the midazolam-bound human CYP3A4

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]	103
Detector technology	CCD
Collection date	2015-01-25
Detector	OXFORD TITAN CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	64.289, 117.980, 205.649
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	102.340 - 2.700
R-factor	0.22748
Rwork	0.224
R-free	0.29180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tqn
RMSD bond length	0.007
RMSD bond angle	1.334
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	102.340	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.165	0.822
Number of reflections	43549
<I/σ(I)>	5.8	1.5
Completeness [%]	99.4	99.3
Redundancy	5.6	5.9
CC(1/2)	0.976	0.717

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	12% polyethilene glycol 3350, 0.1M sodium malonate pH 7.0