7FRF

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000089a

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	89.555, 89.555, 106.318
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.820 - 2.150
R-factor	0.178
Rwork	0.176
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.023
RMSD bond angle	1.439
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]	44.780	44.790	2.190
High resolution limit [Å]	2.150	5.830	2.150
Rmerge	0.533	0.172	7.114
Rmeas	0.546	0.176	7.286
Total number of observations	616792
Number of reflections	27364	1500	1349
<I/σ(I)>	5	19.4	0.4
Completeness [%]	100.0	99.87	100
CC(1/2)	0.989	0.991	0.333

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