5QEL

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000675b

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	89.775, 89.775, 106.344
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.888 - 1.654
R-factor	0.1882
Rwork	0.187
R-free	0.21250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.933
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]	77.748	77.748	1.750
High resolution limit [Å]	1.650	4.950	1.650
Rmerge	0.054	0.031	0.940
Rmeas	0.060	0.035	1.089
Total number of observations	561036
Number of reflections	114368	4273	18435
<I/σ(I)>	14.01	48.17	1.05
Completeness [%]	99.9	100	99.5
CC(1/2)	0.999	0.999	0.534

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