8B2H

Muramidase from Thermothielavioides terrestris, catalytic domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-04-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.91587
Spacegroup name	P 63
Unit cell lengths	84.616, 84.616, 62.882
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.640 - 2.360
Rwork	0.197
R-free	0.22070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8b2e
RMSD bond length	0.007
RMSD bond angle	0.972
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.640	36.640	2.450
High resolution limit [Å]	2.360	8.830	2.360
Rmerge	0.123	0.069	1.215
Rmeas	0.133	0.077	1.319
Rpim	0.051	0.032	0.505
Number of reflections	10659	219	1106
<I/σ(I)>	12.1	33.5	1.6
Completeness [%]	99.9	98.9	99.7
Redundancy	12.5	11.5	12.9
CC(1/2)	0.999	0.999	0.870

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PACT screen condition D12 (0.01 M zinc chloride, 0.1 M Tris pH 8, 20% w/v PEG 6000)