6N96

Methylmalonyl-CoA decarboxylase in complex with 2-sulfonate-propionyl-oxa(dethia)-CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-19
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97849
Spacegroup name	P 21 21 21
Unit cell lengths	87.148, 114.660, 192.705
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.960 - 1.700
R-factor	0.1525
Rwork	0.151
R-free	0.18390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ef8
RMSD bond length	0.012
RMSD bond angle	2.009
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC (5.8.0230)
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.099	0.840
Rmeas	0.108
Rpim	0.042
Number of reflections	191624	18950
<I/σ(I)>	9.7	2.116
Completeness [%]	90.8	90.7
Redundancy	6.1	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	100 mM sodium chloride, 100 mM imidazole, 0.4 M Monosodium phosphate/1.6 M Dipotassium phosphate, 2% PEG 400