5U25

Crystal structure of a dihydrolipoyl dehydrogenase from Neisseria gonorrhoeae bound to FAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-26
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 43 21 2
Unit cell lengths	142.660, 142.660, 70.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.113 - 2.300
R-factor	0.1714
Rwork	0.169
R-free	0.20900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ojt
RMSD bond length	0.006
RMSD bond angle	0.836
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge	0.075	0.023	0.547
Number of reflections	32851
<I/σ(I)>	22.6	64.03	4.19
Completeness [%]	99.9	95.8	100
Redundancy	9.7
CC(1/2)	0.999	0.999	0.941

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	NegoA.00731.a.B1 PW37934 at 22 mg/mL with 3 mM FAD against MCSG screen condition C2 0.2 M lithium sulfate, 0.1 M BisTris pH 5.5, 20% PEG 3350 supplemented with 15% EG as cryo-protectant, crystal ID 283844c2, unique puck ID ezc1-9