5QGD

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000611a

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	89.934, 89.934, 106.486
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.967 - 1.661
R-factor	0.1935
Rwork	0.192
R-free	0.23220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.373
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]	62.865	62.865	1.760
High resolution limit [Å]	1.660	4.970	1.660
Rmerge	0.074	0.052	0.972
Rmeas	0.082	0.057	1.080
Total number of observations	591564
Number of reflections	113372	4250	18056
<I/σ(I)>	10.61	28.8	1.3
Completeness [%]	99.7	100	98
CC(1/2)	0.997	0.996	0.503

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