7TL8

1.95A resolution structure of independent phosphoglycerate mutase from S. aureus in complex with a macrocyclic peptide inhibitor (Sa-D3)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97950
Spacegroup name	P 1 21 1
Unit cell lengths	46.898, 74.172, 75.017
Unit cell angles	90.00, 100.54, 90.00

Refinement procedure

Resolution	46.110 - 1.950
R-factor	0.1971
Rwork	0.194
R-free	0.25480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4my4
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.20_4438)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.110	46.110	2.000
High resolution limit [Å]	1.950	8.940	1.950
Rmerge	0.083	0.024	0.816
Total number of observations	123194	1363	8845
Number of reflections	36494	404	2555
<I/σ(I)>	10.3	35.5	1.6
Completeness [%]	98.9	97.5	99.5
Redundancy	3.4	3.4	3.5
CC(1/2)	0.997	0.999	0.605

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	25% (w/v) PEG 3350, 100 mM Bis-Tris, 200 mM ammonium acetate