7E66

The crystal structure of peptidoglycan peptidase in complex with inhibitor 3-1

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	2020-07-22
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0000
Spacegroup name	P 61
Unit cell lengths	115.410, 115.410, 56.990
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.850 - 2.840
R-factor	0.2147
Rwork	0.213
R-free	0.24120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jmz
RMSD bond length	0.004
RMSD bond angle	0.986
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]	28.850	28.850	3.010
High resolution limit [Å]	2.840	8.210	2.840
Rmerge	0.143	0.071	0.897
Rmeas	0.159	0.078	0.994
Total number of observations	106009
Number of reflections	19937	809	3162
<I/σ(I)>	8.55	23.12	1.39
Completeness [%]	99.7	98.1	99
Redundancy	5.317	5.544	5.371
CC(1/2)	0.992	0.994	0.682

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	0.2 M potassium sodium tartrate tetrahydrate, 0.1 M sodium citrate tribasic dihydrate pH 5.6 and 2 M ammonium sulfate