8B2E

Muramidase from Kionochaeta sp natural catalytic core

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2017-10-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.976
Spacegroup name	P 31 2 1
Unit cell lengths	61.521, 61.521, 85.188
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	53.279 - 1.100
Rwork	0.113
R-free	0.12390
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.664
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	CRANK2
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.280	53.280	1.120
High resolution limit [Å]	1.100	6.020	1.100
Rmerge	0.044	0.039	0.676
Rmeas	0.049	0.043	0.775
Rpim	0.021	0.019	0.369
Number of reflections	71381	551	2466
<I/σ(I)>	22.7	54.4	2.1
Completeness [%]	94.1	99.9	66.4
Redundancy	9.4	8.1	6.4
CC(1/2)	0.999	0.998	0.726

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.9 M sodium acetate, Hepes pH 7.5, 40 mM CdCl2