5QFF

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000515a

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	89.831, 89.831, 106.600
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.841 - 1.703
R-factor	0.1897
Rwork	0.189
R-free	0.21430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.635
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]	62.841	62.841	1.810
High resolution limit [Å]	1.700	5.090	1.700
Rmerge	0.072	0.039	0.944
Rmeas	0.080	0.043	1.083
Total number of observations	527778
Number of reflections	105332	3937	17000
<I/σ(I)>	12.08	36.87	1.25
Completeness [%]	100.0	99.9	99.8
CC(1/2)	0.998	0.998	0.523

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