8X4G

Crystal structure of the D117A mutant of DIMT1 from Pyrococcus horikoshii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2022-09-02
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	118.170, 80.630, 84.820
Unit cell angles	90.00, 114.86, 90.00

Refinement procedure

Resolution	64.520 - 3.300
R-factor	0.25363
Rwork	0.248
R-free	0.29883
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.321
Data reduction software	MOSFLM (7.4.0)
Data scaling software	Aimless (0.7.13)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.960	3.560
High resolution limit [Å]	3.300	3.300
Rmerge	0.203	0.278
Rmeas	0.230	0.314
Rpim	0.107	0.143
Total number of observations	47267	9214
Number of reflections	10317	1995
<I/σ(I)>	6.1	4.5
Completeness [%]	93.6
Redundancy	4.6	4.6
CC(1/2)	0.954	0.952

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	293	0.2 M Zinc Acetate Dihydrate, 0.1 M Sodium Cacodylate Trihydrate pH 6.5, 18% (w/v) PEG 8000