6N93

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2016-08-21
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	87.179, 114.653, 194.554
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.680 - 1.700
R-factor	0.1546
Rwork	0.153
R-free	0.18390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6n92
RMSD bond length	0.012
RMSD bond angle	1.810
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	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.109	1.192
Rmeas	0.119
Rpim	0.047
Number of reflections	203268	10028
<I/σ(I)>	5.2	1.167
Completeness [%]	94.0	93.8
Redundancy	6.2	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	150 mM sodium chloride, 100 mM imidazole, 0.4 M Monosodium phosphate/1.6 M Dipotassium phosphate, 2% PEG 400