6W30

Protein Tyrosine Phosphatase 1B Bound to Amorphadiene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-11-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00003
Spacegroup name	P 31 2 1
Unit cell lengths	89.033, 89.033, 105.559
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.520 - 2.100
R-factor	0.1994
Rwork	0.197
R-free	0.23880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3a5j
RMSD bond length	0.007
RMSD bond angle	0.957
Data reduction software	DIALS (1.12.5-gf509b3367-release)
Data scaling software	xia2 (0.5.769-ga0b6e151-dials-1.12)
Phasing software	PHENIX (1.14_3260)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.340	2.130
High resolution limit [Å]	2.100	2.100
Number of reflections	28751	1314
<I/σ(I)>	0.442
Completeness [%]	99.8	93.9
Redundancy	10.7	5.6
CC(1/2)	0.985	0.324

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277.15	140 g/L PEG8000, 100 mM HEPES, 200 mM magnesium acetate, pH 7.5