7O61

Crystal structure of the C-terminal PASTA domains of Staphylococcus aureus PBP1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.3513
Spacegroup name	P 21 21 21
Unit cell lengths	39.782, 81.393, 89.617
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.810 - 1.780
R-factor	0.1888
Rwork	0.188
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5oau
RMSD bond length	0.004
RMSD bond angle	0.755
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.810	1.820
High resolution limit [Å]	1.780	1.780
Rmerge	0.059	0.663
Rmeas	0.067	0.774
Rpim	0.030	0.391
Number of reflections	28660	1610
<I/σ(I)>	14.2	2
Completeness [%]	99.9	99.8
Redundancy	7.7	6.7
CC(1/2)	0.998	0.923

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	293	0.2 M NaCl, 0.1 M sodium/potassium phosphate pH 6.2, 50 % (v/v) PEG 200