5QDS

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000108a

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	90.081, 90.081, 106.618
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.041 - 1.751
R-factor	0.182
Rwork	0.181
R-free	0.20560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.023
RMSD bond angle	1.980
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]	62.959	62.959	1.860
High resolution limit [Å]	1.750	5.240	1.750
Rmerge	0.058	0.021	1.048
Rmeas	0.064	0.024	1.168
Total number of observations	504634
Number of reflections	97354	3648	15679
<I/σ(I)>	15.66	59.21	1.28
Completeness [%]	99.9	99.9	99.6
CC(1/2)	0.999	0.999	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