7GTV

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with XST00000765c

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	89.842, 89.842, 106.442
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.810 - 1.720
R-factor	0.2055
Rwork	0.204
R-free	0.23590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.031
RMSD bond angle	1.657
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]	62.813	62.813	1.830
High resolution limit [Å]	1.720	5.160	1.720
Rmerge	0.069	0.036	1.107
Rmeas	0.077	0.040	1.234
Total number of observations	528125
Number of reflections	101371	3791	16356
<I/σ(I)>	12.2	39.5	1.23
Completeness [%]	100.0	99.9	99.9
CC(1/2)	0.998	0.998	0.508

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