7GT7

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMSOA001181b

This is a non-PDB format compatible entry.

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	90.533, 90.533, 106.899
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.220 - 1.840
R-factor	0.201
Rwork	0.200
R-free	0.23090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.033
RMSD bond angle	1.598
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.222	63.222	1.950
High resolution limit [Å]	1.840	5.510	1.840
Rmerge	0.062	0.023	1.130
Rmeas	0.069	0.026	1.269
Total number of observations	435750
Number of reflections	84441	3193	13498
<I/σ(I)>	14.15	53.43	1.06
Completeness [%]	99.8	99.8	99.1
CC(1/2)	0.999	0.999	0.557

Crystallization Conditions

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