5UFT

Crystal Structure of a Nitrogen-fixing NifU-like protein (N-terminal) from Brucella abortus

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	2016-11-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 31 2 1
Unit cell lengths	42.960, 42.960, 149.310
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.799 - 2.350
R-factor	0.228
Rwork	0.225
R-free	0.25940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qq4
RMSD bond length	0.002
RMSD bond angle	0.422
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MR-Rosetta
Refinement software	PHENIX (dev_2621)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.799	29.799	2.410
High resolution limit [Å]	2.350	10.510	2.350
Rmerge	0.045	0.023	0.558
Number of reflections	7179
<I/σ(I)>	23.28	43.26	3.61
Completeness [%]	99.8	89.4	100
Redundancy	6.88	4.731	7.218
CC(1/2)	1.000	0.999	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	290	BrabA.17776.a.A1.PB00075 at 15 mg/ml mixed 1:1 with an equal volume CSHT (b10): 30% (w/v) PEG-4000, 0.1 M Tris-HCl, pH=8.5, 0.2 M sodium acetate hydrate, cryoprotected with 20% ethylene glycol