8VG5

Crystal Structure of V113N Variant of D-Dopachrome Tautomerase (D-DT) Bound with 4CPPC

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	111.093, 111.093, 66.070
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	55.600 - 1.500
R-factor	0.22845
Rwork	0.227
R-free	0.26196
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.450
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]	55.600	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.233	1.974
Rmeas	0.239	2.093
Rpim	0.056	0.679
Total number of observations		31856
Number of reflections	73626	3502
<I/σ(I)>	6.5	0.1
Completeness [%]	99.1
Redundancy	17	9.1
CC(1/2)	0.992	0.481

Crystallization Conditions

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