5QFB

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_PKOOA000283c

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	89.713, 89.713, 106.365
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.856 - 1.851
R-factor	0.1822
Rwork	0.181
R-free	0.20870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.907
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]	62.739	62.739	1.960
High resolution limit [Å]	1.850	5.530	1.850
Rmerge	0.075	0.028	1.031
Rmeas	0.083	0.031	1.155
Total number of observations	425749
Number of reflections	81644	3050	13183
<I/σ(I)>	13.1	47.27	1.33
Completeness [%]	99.9	99.9	99.7
CC(1/2)	0.999	1.000	0.505

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