1N6B

Microsomal Cytochrome P450 2C5/3LVdH Complex with a dimethyl derivative of sulfaphenazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2001-01-01
Detector	ADSC QUANTUM 4
Wavelength(s)	0.979
Spacegroup name	I 2 2 2
Unit cell lengths	74.330, 134.290, 171.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.300
R-factor	0.257
Rwork	0.257
R-free	0.29200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dt6
RMSD bond length	0.008
RMSD bond angle	1.290
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.360
High resolution limit [Å]	2.300	2.300
Rmerge	0.058	0.479
Total number of observations	153575 *
Number of reflections	37253
<I/σ(I)>	13.2	1.4
Completeness [%]	96.6	78.5
Redundancy	4.1	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5 *	24 *	AMMONIUM SULFATE, CYMAL5, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	P450	0.24 (mM)
10	1	drop	dithiothreitol	0.08 (mM)
11	1	drop	glycerol	8 (%)
12	1	reservoir	ammonium sulfate	2.2 (M)
13	1	reservoir	HEPES	0.1 (M)	pH7.5
14	1	reservoir	PEG400	1 (%)
2	1	drop	DMZ	0.24 (mM)
3	1	drop	CYMAL-5 detergent	2.4 (mM)
4	1	drop	ammonium sulfate	1.1 (M)
5	1	drop	HEPES	0.05 (M)	pH7.5
6	1	drop	PEG400	0.5 (%)
7	1	drop	potassium phosphate	20 (mM)	pH7.4
8	1	drop		200 (mM)
9	1	drop	EDTA	0.4 (mM)