7E61

The crystal structure of peptidoglycan peptidase in complex with inhibitor 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	2020-04-14
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9796
Spacegroup name	P 61
Unit cell lengths	115.175, 115.175, 55.340
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.403 - 1.800
R-factor	0.1569
Rwork	0.155
R-free	0.18710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jmz
RMSD bond length	0.026
RMSD bond angle	2.437
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.403	48.403	1.910
High resolution limit [Å]	1.800	5.370	1.800
Rmerge	0.048	0.025	0.541
Rmeas	0.051	0.026	0.568
Number of reflections	38961	2860	12296
<I/σ(I)>	29.48	81.08	4.33
Completeness [%]	100.0	99.6	100
Redundancy	10.595	10.955	10.84
CC(1/2)	1.000	1.000	0.945

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	0.1 M sodium acetate: acetic acid pH 4.5 and 0.8 M NaH2PO4/1.2 M K2HPO4