4MET

Assigning the EPR Fine Structure Parameters of the Mn(II) Centers in Bacillus subtilis Oxalate Decarboxylase by Site-Directed Mutagenesis and DFT/MM Calculations

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-11-17
Detector	PSI PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	H 3 2
Unit cell lengths	156.973, 156.973, 330.473
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.386 - 2.095
R-factor	0.197
Rwork	0.196
R-free	0.22690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1uw8
RMSD bond length	0.008
RMSD bond angle	1.113
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHELXS
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall
Low resolution limit [Å]	47.390
High resolution limit [Å]	2.095
Number of reflections	91647
Completeness [%]	99.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	290	100 mM Tris-HCl, with 2 M NaCl and 10% PEG 6000, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K