6J95

Crystal structure of CYP97A3 in complex with retinal

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	58.481, 82.097, 110.339
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.632 - 2.002
R-factor	0.167
Rwork	0.165
R-free	0.19720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kf2
RMSD bond length	0.004
RMSD bond angle	0.817
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.115	0.698
Rmeas	0.120	0.734
Rpim	0.036	0.223
Number of reflections	36341	3557
<I/σ(I)>	23.2	2.8
Completeness [%]	99.5	99.2
Redundancy	11.1	10.6
CC(1/2)	0.968	0.875

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION		289	0.2 M potassium sulfate, 20% (w/v) PEG 3350