6PNL

Structure of Epimerase Mth375 from the thermophilic pseudomurein-containing methanogen 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	2017-02-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.953653
Spacegroup name	P 63 2 2
Unit cell lengths	89.311, 89.311, 174.695
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.520 - 2.010
R-factor	0.1633
Rwork	0.162
R-free	0.18950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6pmh
RMSD bond length	0.008
RMSD bond angle	1.399
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.520	46.520	2.070
High resolution limit [Å]	2.010	9.000	2.010
Rmerge	0.192	0.074	0.987
Total number of observations		5611	36611
Number of reflections	28060	405	1958
<I/σ(I)>	16.1	27.5	4.6
Completeness [%]	99.7	99.3	96.3
Redundancy	19.3	13.9	18.7
CC(1/2)	0.996	0.995	0.867

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	294	0.1 M Sodium chloride, 1.6 M Ammonium sulfate 0.1 M Sodium HEPES, 3.0% w/v 1,8-Diaminooctane