8E2C

N-terminal domain of S. aureus GpsB in complex with PBP4 fragment

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97934
Spacegroup name	P 1 21 1
Unit cell lengths	29.350, 73.760, 42.370
Unit cell angles	90.00, 103.56, 90.00

Refinement procedure

Resolution	36.910 - 2.400
R-factor	0.2235
Rwork	0.220
R-free	0.25750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ug3
RMSD bond length	0.007
RMSD bond angle	1.315
Data reduction software	iMOSFLM
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0266)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.190	41.190	2.490
High resolution limit [Å]	2.400	8.980	2.400
Rmerge	0.101	0.087	0.434
Rmeas	0.113	0.100	0.483
Rpim	0.048	0.048	0.206
Total number of observations	34441	654	3670
Number of reflections	6596	131	711
<I/σ(I)>	10.8	17.5	4.9
Completeness [%]	95.7	92.2	96.6
Redundancy	5.2	5	5.2
CC(1/2)	0.991	0.990	0.885

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	25 % PEG 4000, 0.1 M Tris pH 8.0, and 0.2 M Na Acetate