8VFO

Crystal Structure of L117G Variant of D-Dopachrome Tautomerase (D-DT)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	90
Detector technology	PIXEL
Collection date	2023-06-23
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11583
Spacegroup name	H 3
Unit cell lengths	80.588, 80.588, 40.123
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.290 - 1.350
R-factor	0.167
Rwork	0.166
R-free	0.19300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.801
Data reduction software	XDS
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.290	1.370
High resolution limit [Å]	1.350	1.350
Rmerge	0.049	0.252
Rmeas	0.056	0.306
Rpim	0.025	0.171
Total number of observations	96387	2853
Number of reflections	21271	1008
<I/σ(I)>	20.4	3
Completeness [%]	99.6
Redundancy	4.5	2.8
CC(1/2)	0.999	0.902

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	20-28% PEG 4000, 0.1M Sodium Citrate, 0.2M Ammonium Acetate