6J94

Crystal structure of CYP97A3

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	2016-04-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	164.006, 70.414, 133.168
Unit cell angles	90.00, 124.62, 90.00

Refinement procedure

Resolution	41.963 - 2.401
R-factor	0.1846
Rwork	0.183
R-free	0.21330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kf2
RMSD bond length	0.005
RMSD bond angle	0.947
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	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.090	0.695
Rmeas	0.105	0.807
Rpim	0.054	0.409
Number of reflections	48368	4769
<I/σ(I)>	15	2
Completeness [%]	98.5	97.8
Redundancy	3.8	3.9
CC(1/2)	0.937	0.752

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION	6.5	289	0.1 M MES, 12% (w/v) PEG 20000