5QEW

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000470b

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	89.562, 89.562, 106.202
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	77.563 - 1.826
R-factor	0.2132
Rwork	0.212
R-free	0.23060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	1.728
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]	77.563	77.563	1.940
High resolution limit [Å]	1.830	5.460	1.830
Rmerge	0.051	0.020	0.868
Rmeas	0.056	0.023	0.977
Total number of observations	435356
Number of reflections	84534	3175	13606
<I/σ(I)>	17.14	64.22	1.53
Completeness [%]	99.9	99.9	99.6
CC(1/2)	1.000	1.000	0.512

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