8ENI

Crystal structure of Staphylococcus aureus biotin protein ligase in complex with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-07-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 42 21 2
Unit cell lengths	94.240, 94.240, 131.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.670 - 2.400
R-factor	0.2054
Rwork	0.204
R-free	0.23640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6aqq
RMSD bond length	0.011
RMSD bond angle	1.351
Data reduction software	XDS (20220110)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.130	2.480
High resolution limit [Å]	2.400	2.400
Rmerge	0.066
Number of reflections	22829	8264
<I/σ(I)>	1.23
Completeness [%]	95.5
Redundancy	3.7
CC(1/2)	0.999	0.456

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 3350, MOPS, MgCl,PEG 8000