8A91

Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme-coordinated fragment

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-15
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	C 2 2 21
Unit cell lengths	81.154, 108.574, 105.768
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.380 - 1.850
R-factor	0.2069
Rwork	0.206
R-free	0.22790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ow9
RMSD bond length	0.003
RMSD bond angle	0.499
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.380	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.111	2.000
Rmeas	0.115
Rpim	0.032	0.785
Number of reflections	40202	2451
<I/σ(I)>	12.6	1.1
Completeness [%]	100.0	100
Redundancy	13.1	13.4
CC(1/2)	0.999	0.793

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.15M Lithium sulfate, 0.05M Magnesium chloride hexahydrate, 0.1M HEPES pH 7.8, 20% v/v PEG Smear High