7E67

The crystal structure of peptidoglycan peptidase in complex with inhibitor 3-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0000
Spacegroup name	P 61
Unit cell lengths	115.155, 115.155, 56.628
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.240 - 2.850
R-factor	0.2259
Rwork	0.223
R-free	0.27780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jmz
RMSD bond length	0.004
RMSD bond angle	0.976
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.240	49.240	3.020
High resolution limit [Å]	2.850	8.440	2.850
Rmerge	0.201	0.084	0.786
Rmeas	0.212	0.088	0.824
Total number of observations	207883
Number of reflections	19590	754	3124
<I/σ(I)>	11.33	26.34	3.31
Completeness [%]	100.0	99.6	99.9
Redundancy	10.612	10.199	11.094
CC(1/2)	0.993	0.994	0.885

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	0.2 M ammonium sulfate, 0.1 M sodium acetate trihydrate pH 4.6, and 30 % Polyethylene glycol monomethyl ether 2,000