6APW

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	PIXEL
Collection date	2017-07-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95374
Spacegroup name	P 42 21 2
Unit cell lengths	94.454, 94.454, 130.978
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.761 - 2.614
R-factor	0.1955
Rwork	0.194
R-free	0.22800
RMSD bond length	0.003
RMSD bond angle	0.587
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.760	2.708
High resolution limit [Å]	2.614	2.614
Rmerge	0.065	0.849
Rpim	0.013	0.168
Number of reflections	18559	1788
<I/σ(I)>	38.43	4.37
Completeness [%]	99.8	98.51
Redundancy	26.3	25.8
CC(1/2)	1.000	0.948

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	PEG 8000,Tris-HCl pH 7.5, glycerol