5QFO

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000644b

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	90.072, 90.072, 106.610
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.953 - 1.851
R-factor	0.1905
Rwork	0.189
R-free	0.21940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	2.090
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]	62.953	62.953	1.960
High resolution limit [Å]	1.850	5.540	1.850
Rmerge	0.076	0.027	1.107
Rmeas	0.085	0.030	1.239
Total number of observations	428391
Number of reflections	82348	3095	13295
<I/σ(I)>	12.52	47.49	1.06
Completeness [%]	100.0	99.9	99.8
CC(1/2)	0.999	0.999	0.518

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