5QFG

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000523a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92819
Spacegroup name	P 31 2 1
Unit cell lengths	89.850, 89.850, 106.573
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	77.812 - 1.654
R-factor	0.1945
Rwork	0.193
R-free	0.22260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	1.924
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	77.812	77.812	1.750
High resolution limit [Å]	1.650	4.950	1.650
Rmerge	0.075	0.038	1.053
Rmeas	0.083	0.043	1.217
Total number of observations	560499
Number of reflections	114876	4276	18421
<I/σ(I)>	11.94	37.32	1.08
Completeness [%]	99.8	100	99
CC(1/2)	0.998	0.998	0.514

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	277	well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol