6JN1

Structure of H247A mutant peptidoglycan peptidase complex with penta peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2017-12-23
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0
Spacegroup name	P 61
Unit cell lengths	114.256, 114.256, 55.880
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.564 - 2.382
R-factor	0.1807
Rwork	0.178
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.800
High resolution limit [Å]	2.380	7.460	2.750
Rmerge	0.173	0.086	0.821
Rmeas	0.204	0.103	0.952
Rpim	0.108	0.056	0.476
Number of reflections	20960	1000	1069
<I/σ(I)>	10.7
Completeness [%]	98.4	92.9	99.9
Redundancy	3.5	3.2	3.9
CC(1/2)		0.977	0.640

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	1.8 M ammonium citrate tribasic at pH 7.0