7E64

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

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	2020-07-22
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0000
Spacegroup name	P 61
Unit cell lengths	116.140, 116.140, 57.820
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.030 - 2.900
R-factor	0.2327
Rwork	0.232
R-free	0.23880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jmz
RMSD bond length	0.004
RMSD bond angle	0.912
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]	29.030	29.030	3.070
High resolution limit [Å]	2.900	8.370	2.900
Rmerge	0.127	0.053	0.875
Rmeas	0.141	0.059	0.971
Total number of observations	102079
Number of reflections	19252	784	3024
<I/σ(I)>	10.97	29.68	2.06
Completeness [%]	99.6	98	98.4
Redundancy	5.302	5.552	5.259
CC(1/2)	0.995	0.997	0.720

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