8AWP

Crystal structure of a manganese-containing cupin (tm1459) from Thermotoga maritima, variant 208 (V19I/R23H/M38I/I60F/C106Q)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	41.710, 53.258, 89.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.770 - 1.595
R-factor	0.1932
Rwork	0.192
R-free	0.20850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vj2
RMSD bond length	0.007
RMSD bond angle	0.936
Data reduction software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.770	1.652
High resolution limit [Å]	1.595	1.595
Rmerge	0.065	0.713
Rpim	0.028	0.298
Number of reflections	27169	2590
<I/σ(I)>	14.1	2.33
Completeness [%]	99.4	96.23
Redundancy	6.6
CC(1/2)	0.999	0.837

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	14.2 mg/ml protein concentration 1.6M Sodium citrate tribasic dihydrate pH 6.5