8AWN

Crystal structure of a manganese-containing cupin (tm1459) from Thermotoga maritima, variant 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	2016-09-08
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.000
Spacegroup name	P 41 21 2
Unit cell lengths	53.266, 53.266, 115.326
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.660 - 1.450
R-factor	0.1441
Rwork	0.142
R-free	0.17330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vj2
RMSD bond length	0.013
RMSD bond angle	1.179
Data reduction software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.660	1.502
High resolution limit [Å]	1.450	1.450
Rmerge	0.048	0.911
Rpim	0.017	0.363
Number of reflections	56128	2932
<I/σ(I)>	24.33	1.84
Completeness [%]	99.9
Redundancy	8.9
CC(1/2)	1.000	0.731

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	289	1 M LiCl 0.1 M citrate pH 4.0 20 % PEG6000 16 mg/ml protein concentration