9E9M

Ligand Free Putative Ancestral Protein Tyrosine Phosphatase ShufPTP - C93-Cyclic Sulfenamide - Intermediate p-loop Conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2021-03-19
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 61
Unit cell lengths	86.032, 86.032, 32.198
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.560 - 1.550
R-factor	0.1867
Rwork	0.185
R-free	0.21190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.982
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.610
High resolution limit [Å]	1.550	3.340	1.550
Rmerge	0.062	0.042	0.534
Rmeas	0.063	0.043	0.551
Rpim	0.014	0.009	0.133
Total number of observations	385923
Number of reflections	19702	2095	1908
<I/σ(I)>	23.4
Completeness [%]	98.2	100	95.3
Redundancy	19.6	20.8	16.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	10.5	298.15	8 mg/mL protein, 0.1 M CAPS, 30% PEG 400 at a 1:1:0.2 protein/well/additive screen. The additive screen contains 0.2 M (NH4)2SO4, 20-30% PEG 4000, and 10-35% glycerol.