6QSS

Crystal Structure of Ignicoccus islandicus malate dehydrogenase co-crystallized with 10 mM Tb-Xo4

Refinement Statistics

Experimental method: SOLUTION SCATTERING, X-RAY DIFFRACTION (1.892 Å)

Cell axes	78.486	109.017	151.910
Cell angles	90.00	90.00	90.00
Spacegroup	P 2 21 21
Resolution limits	45.92 - 1.89

Crystallization Conditions

crystal ID	method	pH	pH range	temperature	unit
1	VAPOR DIFFUSION, SITTING DROP			293.15

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	P 2 21 21
Unit cell lengths	78.486, 109.017, 151.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.920 - 1.892
R-factor	0.206
Rwork	0.205
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bgu
RMSD bond length	0.010
RMSD bond angle	1.050
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.920	1.960
High resolution limit [Å]	1.892	1.892
Rmerge	0.115
Rpim	0.045	0.478
Number of reflections	103746	9531
<I/σ(I)>	12.92
Completeness [%]	99.2	92.41
Redundancy	7.4	7.1
CC(1/2)	0.997	0.637

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.1 M Hepes pH 7, 10% w/v PEG 6000. Tb-Xo4 was directly mixed with the protein solution at a final concentration of 10 mM prior to crystallization.