9ULW

Crystal Structure of Cytochrome P450 GpeC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL19U1
Synchrotron site	NFPSS
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96183
Spacegroup name	P 43 21 2
Unit cell lengths	78.405, 78.405, 326.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.170 - 2.620
R-factor	0.2305
Rwork	0.229
R-free	0.26510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.019
Data reduction software	XDS (1.20.1_4487)
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.900	2.740
High resolution limit [Å]	2.620	2.620
Rmerge	0.158	2.013
Rmeas	0.164
Rpim	0.044	0.546
Number of reflections	31770	3752
<I/σ(I)>	20.8	2.6
Completeness [%]	99.8	99.6
Redundancy	25.6	25.6
CC(1/2)	0.999	0.868

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.25	289.15	10% w/v PEG 4000, 20% v/v glycerol, 0.03 M of magnesium chloride, 0.03M calcium chloride, 0.1 M MES/imidazole pH 7.25