1NR6

MICROSOMAL CYTOCHROME P450 2C5/3LVDH COMPLEX WITH DICLOFENAC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2001-06-03
Detector	ADSC QUANTUM 4
Wavelength(s)	0.965
Spacegroup name	I 2 2 2
Unit cell lengths	73.940, 130.020, 172.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.100
R-factor	0.231
Rwork	0.231
R-free	0.26800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n6b
RMSD bond length	0.008
RMSD bond angle	1.340
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.150
High resolution limit [Å]	2.100	2.100
Rmerge	0.072	0.565
Total number of observations	185186 *
Number of reflections	48402
<I/σ(I)>	13.4	1.7
Completeness [%]	99.1	98.5
Redundancy	3.8	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.4 *	24 *	AMMONIUM SULFATE, CYMAL5, pH 7.0, VAPOR DIFFUSION, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	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)	pH7.8
14	1	reservoir	PEG400	1 (%)
2	1	drop	diclofenac	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)	pH7.8
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)