6NDL

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-12-07
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 42 21 2
Unit cell lengths	94.031, 94.031, 130.977
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.657 - 2.000
R-factor	0.1726
Rwork	0.170
R-free	0.22180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6apw
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.660	46.660	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.129	0.036	6.729
Rmeas	0.131	0.036	6.844
Rpim	0.025	0.007	1.244
Total number of observations	1149362	11667	86173
Number of reflections	40406	537	2919
<I/σ(I)>	16.1	61.3	0.7
Completeness [%]	100.0	98.3	100
Redundancy	28.4	21.7	29.5
CC(1/2)	1.000	1.000	0.204

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	14% PEG8000, 0.1M Tris pH 8.5, 10% glycerol