6CWV

Protein Tyrosine Phosphatase 1B A122S mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-12-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976
Spacegroup name	P 31 2 1
Unit cell lengths	89.434, 89.434, 105.554
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.717 - 1.980
R-factor	0.206665454083
Rwork	0.205
R-free	0.24638
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3a5j
RMSD bond length	0.008
RMSD bond angle	0.818
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	105.550	2.010
High resolution limit [Å]	1.980	1.980
Rmerge	0.088	2.145
Rpim	0.028	0.678
Number of reflections	34540
<I/σ(I)>	16.7
Completeness [%]	100.0
Redundancy	10.8
CC(1/2)	1.000	0.582

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277.15	100 mM HEPES, 200 mM magnesium acetate, and 14% polyethylene glycol 8000, pH 7.5