9E9N

Ligand Free Putative Ancestral Protein Tyrosine Phosphatase ShufPTP - Lowest 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	85.637, 85.637, 32.191
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.080 - 1.940
R-factor	0.1805
Rwork	0.178
R-free	0.23120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.913
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	2.010
High resolution limit [Å]	1.940	4.180	1.940
Rmerge	0.100	0.049	0.983
Rmeas	0.102	0.050	0.001
Rpim	0.023	0.011	0.434
Total number of observations	182280
Number of reflections	10049	1078	869
<I/σ(I)>	13.9
Completeness [%]	98.5	100	85.7
Redundancy	18.1	20	4.9

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. Soaked in 5mM Tris-HCl pH 7.5 for 24hrs