5QED

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000538a

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	89.783, 89.783, 106.494
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.891 - 1.755
R-factor	0.184
Rwork	0.183
R-free	0.20660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	1.829
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]	77.755	77.755	1.860
High resolution limit [Å]	1.760	5.250	1.760
Rmerge	0.082	0.036	1.054
Rmeas	0.092	0.040	1.200
Total number of observations	489233
Number of reflections	95962	3573	15481
<I/σ(I)>	10.92	36.74	1.09
Completeness [%]	100.0	100	99.8
CC(1/2)	0.998	0.999	0.521

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