6L8J

Crystal structure of CYP97A3 mutant S290D/W300L/S304V in complex with retinal

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	2016-11-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	58.182, 82.147, 110.549
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.626 - 2.399
R-factor	0.2025
Rwork	0.200
R-free	0.25060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kf2
RMSD bond length	0.004
RMSD bond angle	0.702
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	HKL-3000
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.490
High resolution limit [Å]	2.399	2.400
Rmerge	0.136
Rpim	0.054	0.347
Number of reflections	21298	2077
<I/σ(I)>	13
Completeness [%]	99.4	99.7
Redundancy	7.2	7.3
CC(1/2)	0.933	0.793

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	potassium sulfate, PEG 3350