4L77

P450cin Active Site Water: Implications for Substrate Binding and Solvent Accessibility

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	70
Detector technology	CCD
Collection date	2012-05-17
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	64.397, 68.097, 103.663
Unit cell angles	90.00, 96.12, 90.00

Refinement procedure

Resolution	43.794 - 1.379
R-factor	0.1439
Rwork	0.142
R-free	0.17790
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.014
RMSD bond angle	1.576
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.700	1.450
High resolution limit [Å]	1.379	1.379
Number of reflections	181964
<I/σ(I)>	16.9	1.9
Completeness [%]	99.5	98.3
Redundancy	2.7	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	298	12-15% PEG3350, 100 mM Bis-Tris, pH 6.2, 150 mM lithium sulfate, 3-5 mM 1,8-cineole, 3 mM TCEP, 100 mM sodium chloride, one round of seeding required for best crystals, VAPOR DIFFUSION, SITTING DROP, temperature 298K