3P6O

Crystal Structure of Cytochrome P450cam crystallized in the presence of a tethered substrate analog AdaC1-Etg-Dans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-11-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	64.980, 75.107, 92.846
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.000
R-factor	0.2118
Rwork	0.209
R-free	0.26730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.240
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	92.848	46.424	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge	0.061	0.021	0.474
Total number of observations		3969	15519
Number of reflections	29725
<I/σ(I)>	18.4	27.3	1.5
Completeness [%]	95.3	98.4	90.4
Redundancy	3.8	3.7	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	sitting-drop vapor diffusion	6.5	279	12-22% PEG 8000, 0.1M Sodium cacodylate, pH 6.5, 0.1-0.2M KCl, sitting-drop vapor diffusion, temperature 279K