7FRS

PanDDA analysis group deposition of ground-state model of PTP1B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	277
Detector technology	PIXEL
Collection date	2019-07-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96874
Spacegroup name	P 31 2 1
Unit cell lengths	89.569, 89.569, 106.338
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.820 - 1.830
R-factor	0.1611
Rwork	0.160
R-free	0.19010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.629
Data reduction software	DIALS
Data scaling software	xia2.multiplex
Phasing software	DIMPLE
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.170	53.190	1.860
High resolution limit [Å]	1.830	4.970	1.830
Rmerge	0.146	0.068	2.602
Rmeas	0.154	0.073	2.775
Total number of observations	421703
Number of reflections	43992	2353	2139
<I/σ(I)>	7.6	31.3	0.4
Completeness [%]	100.0	99.96	100
CC(1/2)	0.994	0.988	0.325

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME