9E9L

Vanadate-bound Putative Ancestral Protein Tyrosine Phosphatase ShufPTP - Intermediate p-loop Conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97946
Spacegroup name	P 61
Unit cell lengths	85.718, 85.718, 32.374
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.120 - 2.100
R-factor	0.1857
Rwork	0.184
R-free	0.22380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.051
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	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.174	0.142	0.451
Rmeas	0.180	0.147	0.469
Rpim	0.046	0.038	0.125
Total number of observations	112232
Number of reflections	7921	860	694
<I/σ(I)>	11
Completeness [%]	97.4	100	86.1
Redundancy	14.2	15.6	11.1
CC(1/2)	0.993	0.988	0.942

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, 5 mM sodium metavanadate 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.