3P6R

Crystal Structure of Cytochrome P450cam crystallized in the presence of a tethered substrate analog 3OH-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	66.809, 75.008, 91.781
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.100
R-factor	0.2182
Rwork	0.217
R-free	0.24560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.299
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]	91.781	29.037	2.210
High resolution limit [Å]	2.100	6.640	2.100
Rmerge	0.111	0.034	0.830
Total number of observations		5085	22336
Number of reflections	27551
<I/σ(I)>	13.1	16.5	0.9
Completeness [%]	99.9	98.2	99.9
Redundancy	5.5	5.3	5.7

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