7E60

The crystal structure of peptidoglycan peptidase in complex with inhibitor 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-30
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.000
Spacegroup name	P 61
Unit cell lengths	115.531, 115.531, 55.891
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.300 - 2.240
R-factor	0.1938
Rwork	0.189
R-free	0.23370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jmz
RMSD bond length	0.010
RMSD bond angle	1.779
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.784	48.784	2.330
High resolution limit [Å]	2.200	6.540	2.200
Rmerge	0.106	0.040	0.954
Rmeas	0.113	0.042	1.011
Total number of observations	371451
Number of reflections	18355	1613	6909
<I/σ(I)>	15.67	48.64	2
Completeness [%]	100.0	99.5	99.8
Redundancy	8.764	8.367	9.072
CC(1/2)	0.998	0.999	0.772

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	0.1 M HEPES sodium 7.5, 1.4 M Sodium citrate tribasic dihydrate