5THX

Crystal Structure of a ferredoxin NADP+ reductase from Neisseria gonorrhoeae with bound NADP and 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	2016-08-04
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 43 21 2
Unit cell lengths	60.010, 60.010, 158.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.396 - 1.550
R-factor	0.16
Rwork	0.159
R-free	0.18820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3crz
RMSD bond length	0.005
RMSD bond angle	0.909
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.059	0.038	0.497
Number of reflections	43054
<I/σ(I)>	21.5	40.95	3.99
Completeness [%]	99.9	97.2	100
Redundancy	9.53
CC(1/2)	0.999	0.998	0.950

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	Morpheus (274695 A1): 10% w/v PEG 20 000, 20% v/v PEG MME 550, 0.3 M MgCl2, 0.3 M CaCl, 0.1 M MES/Imidazole pH 6.5 Direct cryo; Protein Concentration: 20.5 mg/mL; puck id: ifb3-8