4LHT

Crystal Structure of P450cin Y81F mutant, crystallized in 3 mM 1,8-cineole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	70
Detector technology	CCD
Collection date	2012-10-02
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	68.460, 103.709, 127.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.884 - 2.137
R-factor	0.2122
Rwork	0.209
R-free	0.26300
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4l6g
RMSD bond length	0.012
RMSD bond angle	1.342
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	FFT
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.137	2.137
Number of reflections	50211
<I/σ(I)>	19.7	4.22
Completeness [%]	95.5	95.5
Redundancy	4.3	2.9

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 mM 1,8-cineole, 3 mM TCEP, 100 mM sodium chloride, VAPOR DIFFUSION, SITTING DROP, temperature 298K