5QE8

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000127a

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	89.888, 89.888, 106.546
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.856 - 1.813
R-factor	0.1862
Rwork	0.185
R-free	0.21370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.024
RMSD bond angle	2.102
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]	77.845	77.845	1.920
High resolution limit [Å]	1.810	5.430	1.810
Rmerge	0.072	0.027	1.078
Rmeas	0.080	0.030	1.214
Total number of observations	452232
Number of reflections	87274	3273	13972
<I/σ(I)>	13.12	48.45	1.17
Completeness [%]	99.8	100	98.9
CC(1/2)	0.999	0.999	0.517

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