7E63

The crystal structure of peptidoglycan peptidase in complex with inhibitor 2-1

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	2020-12-14
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9796
Spacegroup name	P 21 21 21
Unit cell lengths	56.872, 90.734, 100.946
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.480 - 2.400
R-factor	0.1966
Rwork	0.193
R-free	0.26450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jmz
RMSD bond length	0.011
RMSD bond angle	1.483
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]	67.480	50.000	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.163	0.047	0.892
Rmeas	0.171	0.049	0.956
Rpim	0.051	0.014	0.331
Number of reflections	20556	1188	966
<I/σ(I)>	4.5
Completeness [%]	96.1	99.8	93
Redundancy	10.3	12.8	7.4
CC(1/2)		0.999	0.824

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