1PKF

Crystal Structure of Epothilone D-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
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, 252.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.100
R-factor	0.22
Rwork	0.219
R-free	0.27300 *
Structure solution method	MAD
RMSD bond length	0.015
RMSD bond angle	1.500 *
Data reduction software	HKL-2000
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.154
High resolution limit [Å]	2.100	2.100
Rmerge	0.063	0.342
Total number of observations	167058 *
Number of reflections	27331 *
<I/σ(I)>	33.9	3.7
Completeness [%]	96.2	95.4 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	8.4	23 *	PEG 550, 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