8VFW

Crystal Structure of V113N 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	2023-04-28
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11583
Spacegroup name	P 63
Unit cell lengths	111.239, 111.239, 65.973
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	96.340 - 1.310
R-factor	0.1913
Rwork	0.190
R-free	0.22153
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.511
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]	96.340	1.330
High resolution limit [Å]	1.310	1.310
Rmerge	0.073	0.881
Rmeas	0.075	0.945
Rpim	0.017	0.338
Total number of observations	1906424	42192
Number of reflections	111333	5498
<I/σ(I)>	12.4	0.2
Completeness [%]	99.9
Redundancy	17.1	7.7
CC(1/2)	1.000	0.767

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	26-32% PEG 4000, 0.1M Sodium Citrate (pH 5.2-6.8), 0.2M Ammonium Acetate