4FB2

Crystal Structure of Substrate-Free P450cin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	70
Detector technology	CCD
Collection date	2010-02-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	P 1
Unit cell lengths	60.383, 83.912, 88.192
Unit cell angles	96.81, 96.39, 89.94

Refinement procedure

Resolution	41.657 - 1.370
R-factor	0.1379
Rwork	0.136
R-free	0.16690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t2b
RMSD bond length	0.012
RMSD bond angle	1.416
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.6.4_486))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.390
High resolution limit [Å]	1.370	3.720	1.370
Rmerge	0.073
Number of reflections	343124
<I/σ(I)>	32.4	42.4	2.3
Completeness [%]	95.7	98.8	93.1
Redundancy	3.9	3.8	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	13% PEG 4000, 0.1M hepes pH 7, 0.1M magnesium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 298K