8AWO

Crystal structure of a manganese-containing cupin (tm1459) from Thermotoga maritima, variant AIFQ (Y7A/M38I/Y83F/C106Q)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-04
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	41.795, 53.733, 90.435
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.600 - 1.700
R-factor	0.2105
Rwork	0.209
R-free	0.24160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vj2
RMSD bond length	0.004
RMSD bond angle	0.802
Data reduction software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.600	1.761
High resolution limit [Å]	1.700	1.700
Rmerge	0.082	0.653
Rpim	0.036	0.275
Number of reflections	23041	2219
<I/σ(I)>	12.75	2.82
Completeness [%]	99.8
Redundancy	6.4
CC(1/2)	0.997	0.836

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	8 mg/ml protein concentration 0.1 M Tris pH 8.5 2 M ammonium sulfate