7FRG

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z31222641

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	89.514, 89.514, 106.257
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.630 - 1.840
R-factor	0.1653
Rwork	0.164
R-free	0.19760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	1.499
Data reduction software	DIALS
Data scaling software	xia2.multiplex
Phasing software	DIMPLE
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.630	62.660	1.870
High resolution limit [Å]	1.840	4.990	1.840
Rmerge	0.102	0.047	2.189
Rmeas	0.109	0.050	2.368
Total number of observations	346510
Number of reflections	43234	2319	2110
<I/σ(I)>	9.4	39.8	0.5
Completeness [%]	100.0	100	100
CC(1/2)	0.997	0.992	0.281

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