3P6V

Crystal Structure of Cytochrome P450cam crystallized in the presence of a tethered substrate analog 3Et-AdaC1-Etg-Boc

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-07-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97839
Spacegroup name	P 21 21 21
Unit cell lengths	66.949, 74.365, 92.074
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.000
R-factor	0.2126
Rwork	0.211
R-free	0.24230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.228
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]	92.074	28.976	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge	0.085	0.033	0.596
Total number of observations		4661	18599
Number of reflections	31486
<I/σ(I)>	13.8	17.9	1.3
Completeness [%]	99.4	95.8	99.2
Redundancy	4.5	4.4	4.1

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