7RK0

Crystal structure of Thermovibrio ammonificans THI4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033
Spacegroup name	I 1 2 1
Unit cell lengths	89.889, 89.685, 131.813
Unit cell angles	90.00, 96.98, 90.00

Refinement procedure

Resolution	44.840 - 2.280
R-factor	0.2212
Rwork	0.218
R-free	0.27740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4y4n
RMSD bond length	0.010
RMSD bond angle	1.299
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.840	2.360
High resolution limit [Å]	2.280	2.280
Number of reflections	47059	4604
<I/σ(I)>	8.23
Completeness [%]	99.5
Redundancy	2
CC(1/2)	0.993	0.125

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	100 mM HEPES-NaOH pH 7.5, 200 mM NaCl, 35% 2-methyl-2,4-pentanediol, 10 mM praseodymium acetate hydrate