6VR7

Structure of a pseudomurein peptide ligase type C from Methanothermus fervidus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-08-05
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.911700
Spacegroup name	P 42 21 2
Unit cell lengths	97.802, 97.802, 138.351
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.110 - 2.500
R-factor	0.2167
Rwork	0.213
R-free	0.27890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cvk
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	MoRDa
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.110	46.110	2.600
High resolution limit [Å]	2.500	9.010	2.500
Rmerge	0.148	0.030	0.952
Rmeas	0.160	0.033	1.025
Rpim	0.060	0.014	0.377
Total number of observations	170022	3554	19550
Number of reflections	23904	598	2648
<I/σ(I)>	13.5	42.6	2.7
Completeness [%]	99.8	98.9	100
Redundancy	7.1	5.9	7.4
CC(1/2)	0.990	0.979	0.824

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	294	0.2 M lithium sulfate, 0.1 M Bis-Tris, pH 5.5, 25% w/v PEG3350, 0.33% w/v 1,5-naphthalenedisulfonic acid disodium salt, 0.33% w/v 2,5-pyridinedicarboxylic acid, 0.33% w/v3,5-dinitrosalicylic acid, 0.02 M HEPES sodium, pH 6.8