7A6D

tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with rac-trans-4,4-difluorocyclopentane-1,2-diol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 65 2 2
Unit cell lengths	127.868, 127.868, 115.189
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.790 - 1.590
R-factor	0.1496
Rwork	0.148
R-free	0.17750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pud
RMSD bond length	0.008
RMSD bond angle	0.964
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.790	1.680
High resolution limit [Å]	1.590	1.590
Number of reflections	74885	11815
<I/σ(I)>	21.7	1.4
Completeness [%]	99.8	99.1
Redundancy	17.5	17.9
CC(1/2)	1.000	0.609

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	283.15	0.1 M TRIS, pH 8.5, 4% PEG 6000