9WAT

Crystal structure of CYP204A3

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	2023-03-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97915
Spacegroup name	P 2 21 21
Unit cell lengths	54.430, 78.077, 108.281
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.320 - 2.100
R-factor	0.2141
Rwork	0.212
R-free	0.24780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.320	2.175
High resolution limit [Å]	2.100	2.100
Number of reflections	27634	2724
<I/σ(I)>	26.99
Completeness [%]	99.9
Redundancy	12.8
CC(1/2)	0.999	0.914

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.17 M Lithium sulfate monohydrate 0.085 M Tris hydrochloride pH 8.5 25.5% w/v PEG 4000 15% Glycerol