6L8I

Crystal structure of CYP97A3 mutant S290D/W300L/S304V

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	58.069, 81.520, 110.196
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.035 - 1.700
R-factor	0.1773
Rwork	0.176
R-free	0.19690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kf2
RMSD bond length	0.006
RMSD bond angle	1.023
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.053	0.521
Rmeas	0.055	0.543
Rpim	0.015	0.153
Number of reflections	58443	5770
<I/σ(I)>	55.8	4.7
Completeness [%]	99.9	100
Redundancy	13.1
CC(1/2)	0.993	0.970

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	MES, PEG 20000