9BB0

D-Dopachrome Tautomerase with 4-Hydroxyphenylpyruvate Bound in Catalytic Site at Atomic (0.98 Angstrom) Resolution

This is a non-PDB format compatible entry.

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	2024-03-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 3
Unit cell lengths	83.765, 83.765, 40.535
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	72.540 - 0.985
Rwork	0.132
R-free	0.14670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.671
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.540	1.000
High resolution limit [Å]	0.980	0.980
Rmerge	0.040	1.240
Rmeas	0.042	1.368
Rpim	0.013	0.554
Total number of observations	1686804	40904
Number of reflections	178449	7549
<I/σ(I)>	23.1	1
Completeness [%]	99.1
Redundancy	9.5	5.4
CC(1/2)	1.000	0.548

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.9	293	0.2M Ammonium Acetate, 0.1M Sodium Citrate pH 5.9, 28% PEG 4000 - soaked into 0.2M Ammonium Acetate, 0.1M Sodium Citrate pH 5.9, 33% PEG 4000, 600mM 4-Hydroxyphenylpyruvate