6JN7

Structure of H216A mutant closed form peptidoglycan peptidase

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	CCD
Collection date	2018-04-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	82.304, 105.632, 86.161
Unit cell angles	90.00, 107.22, 90.00

Refinement procedure

Resolution	32.696 - 2.040
R-factor	0.1685
Rwork	0.167
R-free	0.19410
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	2.080
High resolution limit [Å]	2.033	5.540	2.040
Rmerge	0.104	0.059	0.690
Rmeas	0.113	0.065	0.746
Rpim	0.044	0.027	0.282
Number of reflections	89706	4474	4409
<I/σ(I)>	14.2
Completeness [%]	99.8	97.1	99.1
Redundancy	6.9	6	6.9
CC(1/2)		0.995	0.861

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	1.1M malonic acid, 150mM ammonium citrate tribasic, 72mM succinic acid, 180mM DL-malic acid, 240mM sodium acetate, 300mM sodium formate, 96mM ammonium tartrate dibasic at pH 7.0