9E9U

Vanadate-bound Putative Ancestral Protein Tyrosine Phosphatase ShufPTP - Highest 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	86.050, 86.050, 32.225
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.260 - 1.800
R-factor	0.1799
Rwork	0.178
R-free	0.21380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.008
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	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.168	0.133	0.641
Rmeas	0.173	0.137	0.688
Rpim	0.039	0.031	0.230
Number of reflections	12747	1352	1157
<I/σ(I)>	9.1
Completeness [%]	99.1	100	91.9
Redundancy	16.8	19	6.6
CC(1/2)	1.000	0.994	0.743

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.