7PQ1

Ligand-free crystal structure of a staphylococcal orthologue of CYP134A1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-25
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9762
Spacegroup name	C 2 2 21
Unit cell lengths	81.414, 109.222, 105.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.520 - 2.460
R-factor	0.216
Rwork	0.214
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nc5
RMSD bond length	0.003
RMSD bond angle	0.635
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.520	2.500
High resolution limit [Å]	2.460	2.460
Rmerge		0.741
Rmeas	0.152
Rpim	0.042	0.213
Number of reflections	17398	822
<I/σ(I)>	8.7	1.2
Completeness [%]	99.2	97.62
Redundancy	13.1	13
CC(1/2)	0.979	0.935

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.3	277.15	Bicine pH 9.3, 25 % v/v PEG Smear Medium