5QF0

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000216b

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	89.991, 89.991, 106.753
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.995 - 1.707
R-factor	0.1881
Rwork	0.187
R-free	0.21210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	2.009
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]	62.945	62.945	1.810
High resolution limit [Å]	1.710	5.100	1.710
Rmerge	0.065	0.036	0.931
Rmeas	0.072	0.040	1.069
Total number of observations	525278
Number of reflections	105159	3934	17024
<I/σ(I)>	12.44	40.01	1.18
Completeness [%]	100.0	100	99.9
CC(1/2)	0.998	0.997	0.495

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