5QG1

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000619a

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	90.080, 90.080, 106.915
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.019 - 2.209
R-factor	0.1943
Rwork	0.193
R-free	0.22970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	2.090
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]	78.012	78.012	2.340
High resolution limit [Å]	2.210	6.600	2.210
Rmerge	0.132	0.045	1.033
Rmeas	0.147	0.050	1.155
Total number of observations	255290
Number of reflections	48680	1829	7833
<I/σ(I)>	9.19	27.87	1.43
Completeness [%]	99.9	99.9	99.6
CC(1/2)	0.996	0.998	0.510

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