8E2B

N-terminal domain of S. aureus GpsB

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	2020-04-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	53.520, 37.470, 79.250
Unit cell angles	90.00, 100.62, 90.00

Refinement procedure

Resolution	47.920 - 1.950
R-factor	0.1841
Rwork	0.181
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ug1
RMSD bond length	0.008
RMSD bond angle	1.321
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.7.7)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.920	47.880	2.000
High resolution limit [Å]	1.950	8.940	1.950
Rmerge	0.078	0.048	0.212
Rmeas	0.093	0.059	0.254
Rpim	0.050	0.033	0.137
Total number of observations		827	4846
Number of reflections	20772	256	1502
<I/σ(I)>	9.7	14.7	4.1
Completeness [%]	90.7	96.5	94.8
Redundancy	3.3	3.2	3.2
CC(1/2)	0.985	0.980	0.957

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	30 % PEG 3350, 0.4 M NaCl, and 0.1 M Tris pH 8.5