6ES9

Methylsuccinyl-CoA dehydrogenase of Paracoccus denitrificans with bound flavin adenine dinucleotide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979026
Spacegroup name	P 21 21 21
Unit cell lengths	81.596, 105.193, 138.939
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.573 - 1.370
R-factor	0.176
Rwork	0.176
R-free	0.18470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4n5f
RMSD bond length	0.016
RMSD bond angle	1.405
Data reduction software	TRUNCATE
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	17.573	17.573	1.440
High resolution limit [Å]	1.370	4.330	1.370
Rmerge		0.028	1.103
Rmeas	0.070	0.030	1.187
Rpim	0.026	0.011	0.436
Number of reflections	249985	8252	36241
<I/σ(I)>	15.2	53.1	1.6
Completeness [%]	100.0	98.5	100
Redundancy	7.4	7.1	7.4
CC(1/2)	0.999	0.999	0.632

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	289	1 part protein solution (20.0 mg/mL in 20 mM Tris-HCl, pH 7.9, 200 mM sodium chloride, 1.5 mM FAD, 3 mM mesaconyl-CoA) + 1 part buffer (0.1 M Tris-HCl, pH 8.0, 30% w/v PEG5000 MME, 200 mM lithium sulfate)