5QE2

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000398a

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	90.111, 90.111, 106.695
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.056 - 1.787
R-factor	0.1927
Rwork	0.192
R-free	0.22080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.944
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]	62.988	62.988	1.900
High resolution limit [Å]	1.790	5.340	1.790
Rmerge	0.059	0.028	1.039
Rmeas	0.066	0.031	1.179
Total number of observations	468533
Number of reflections	91720	3439	14759
<I/σ(I)>	13.65	48.08	1.16
Completeness [%]	99.9	99.9	99.6
CC(1/2)	0.999	0.999	0.514

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