7GT3

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000527a

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	89.723, 89.723, 106.387
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.860 - 1.590
R-factor	0.1997
Rwork	0.199
R-free	0.22950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.048
RMSD bond angle	1.751
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]	62.748	62.748	1.690
High resolution limit [Å]	1.590	4.760	1.590
Rmerge	0.060	0.046	0.829
Rmeas	0.067	0.051	0.972
Total number of observations	609193
Number of reflections	127983	4821	20246
<I/σ(I)>	12.14	32.51	1.21
Completeness [%]	99.5	100	97.2
CC(1/2)	0.998	0.997	0.541

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