5QDW

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000465a

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	90.011, 90.011, 106.714
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.946 - 2.212
R-factor	0.1874
Rwork	0.186
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	2.058
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]	77.952	77.952	2.350
High resolution limit [Å]	2.210	6.610	2.210
Rmerge	0.128	0.032	1.128
Rmeas	0.142	0.036	1.259
Total number of observations	251441
Number of reflections	48274	1808	7718
<I/σ(I)>	10.24	39.31	1.47
Completeness [%]	99.9	99.9	99.3
CC(1/2)	0.997	0.999	0.507

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