7E69

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

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	115.649, 115.649, 56.614
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.380 - 2.610
R-factor	0.1726
Rwork	0.170
R-free	0.23100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jmz
RMSD bond length	0.015
RMSD bond angle	1.814
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]	48.882	48.882	2.750
High resolution limit [Å]	2.590	7.690	2.590
Rmerge	0.159	0.070	0.591
Rmeas	0.167	0.074	0.620
Total number of observations	275472
Number of reflections	13306	984	4165
<I/σ(I)>	16.59	33.43	5.96
Completeness [%]	100.0	99.7	100
Redundancy	10.704	10.948	10.904
CC(1/2)	0.997	0.998	0.973

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