5QDJ

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000211a

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	89.787, 89.787, 106.539
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.946 - 1.761
R-factor	0.1828
Rwork	0.182
R-free	0.20810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	1.900
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]	62.808	62.808	1.870
High resolution limit [Å]	1.760	5.270	1.760
Rmerge	0.095	0.037	1.082
Rmeas	0.106	0.041	1.208
Total number of observations	491179
Number of reflections	95050	3558	15329
<I/σ(I)>	11.72	38	1.56
Completeness [%]	99.9	99.8	99.7
CC(1/2)	0.998	0.998	0.502

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