7GT0

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000275a

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	89.715, 89.715, 106.496
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.770 - 1.760
R-factor	0.1946
Rwork	0.193
R-free	0.22530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.041
RMSD bond angle	1.627
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]	62.767	62.767	1.870
High resolution limit [Å]	1.760	5.270	1.760
Rmerge	0.049	0.022	0.955
Rmeas	0.055	0.025	1.087
Total number of observations	479408
Number of reflections	94450	3544	15261
<I/σ(I)>	16.83	62.37	1.34
Completeness [%]	99.9	99.9	99.6
CC(1/2)	0.999	1.000	0.509

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