7TZI

Structure of a pseudomurein peptide ligase type E from Methanothermobacter thermautotrophicus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	66.266, 127.423, 134.736
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.290 - 2.911
R-factor	0.2135
Rwork	0.212
R-free	0.24660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jt8
RMSD bond length	0.009
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.240	2.940
High resolution limit [Å]	2.910	2.910
Rmerge	0.100
Number of reflections	25647	3964
<I/σ(I)>	3.92
Completeness [%]	99.5	97
Redundancy	13.6
CC(1/2)	0.990	0.834

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	100 mM amino acids mix; 0.1 M buffer system 6, pH 8.5; 50% v/v precipitant mix of 25% w/v PEG4000 and 40% w/v 1,2,6-hexanetriol