7MW7

Crystal structure of P1G mutant of D-dopachrome tautomerase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-14
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.51418
Spacegroup name	P 63
Unit cell lengths	73.993, 73.993, 41.067
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.580 - 1.100
R-factor	0.1783
Rwork	0.178
R-free	0.19000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7mse
RMSD bond length	0.007
RMSD bond angle	0.962
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	PHENIX (1.18_3845)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	1.210	1.120
High resolution limit [Å]	1.090	1.170	1.090
Rmerge	0.040	0.294	0.385
Rmeas	0.042	0.313	0.417
Rpim	0.012	0.108	0.156
Number of reflections	52539	3540	2595
<I/σ(I)>	15.5
Completeness [%]	98.2	100	73.2
Redundancy	10.5	8.1	6.4
CC(1/2)		0.972	0.948

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.5 M Ammonium sulfate 0.1 M HEPES 7.5 30 % v/v (+/-)-2-Methyl-2,4-pentanediol