3P6Q

Crystal Structure of Cytochrome P450cam crystallized in the presence of a tethered substrate analog AdaC2-Etg-Boc

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	2007-05-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	65.777, 73.894, 90.276
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.950
R-factor	0.1987
Rwork	0.197
R-free	0.23830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.268
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.181	34.199	2.060
High resolution limit [Å]	1.950	6.170	1.950
Rmerge	0.063	0.028	0.410
Total number of observations		4041	17544
Number of reflections	32492
<I/σ(I)>	19.4	18.2	1.8
Completeness [%]	99.3	98	99.6
Redundancy	3.7	3.6	3.7

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