1Q5D

Epothilone B-bound Cytochrome P450epoK

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]	100
Detector technology	CCD
Collection date	2002-09-27
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1
Spacegroup name	P 43 2 2
Unit cell lengths	60.430, 60.430, 252.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.930
R-factor	0.21962
Rwork	0.218
R-free	0.25900 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Imidazole-bound cytochrome P450epoK
RMSD bond length	0.010 *
RMSD bond angle	1.250 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.950
High resolution limit [Å]	1.930	1.930
Rmerge	0.092 *	0.378
Total number of observations	203413 *
Number of reflections	34489 *
<I/σ(I)>		2.4
Completeness [%]	91.0	72.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	8.4	23 *	PEG 500 MME, Glycine, pH 8.4, VAPOR DIFFUSION, SITTING DROP, temperature 23K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG550 MME	11 (%)
2	1	reservoir	glycine	0.05 (M)	pH8.4