7E65

The crystal structure of peptidoglycan peptidase in complex with inhibitor 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	2020-12-14
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9796
Spacegroup name	P 21 21 21
Unit cell lengths	56.441, 91.037, 100.877
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.580 - 2.650
R-factor	0.2107
Rwork	0.207
R-free	0.27800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jmz
RMSD bond length	0.010
RMSD bond angle	1.431
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.000	70.000	2.700
High resolution limit [Å]	2.650	7.190	2.650
Rmerge	0.184	0.064	0.948
Rmeas	0.192	0.067	0.998
Rpim	0.054	0.019	0.303
Total number of observations	191812
Number of reflections	15653	877	762
<I/σ(I)>	5.1
Completeness [%]	99.8	99.4	98.4
Redundancy	12.3	12.6	10.3
CC(1/2)		0.998	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	0.1 M sodium citrate tribasic dihydrate pH 5.5 and 22% PEG 1,000