5QEI

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_PKTTA024495b

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	89.651, 89.651, 106.576
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.826 - 1.743
R-factor	0.1911
Rwork	0.190
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.575
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]	62.754	62.754	1.850
High resolution limit [Å]	1.740	5.210	1.740
Rmerge	0.072	0.033	0.982
Rmeas	0.081	0.037	1.122
Total number of observations	492676
Number of reflections	97620	3653	15722
<I/σ(I)>	12.33	41.21	1.19
Completeness [%]	99.9	99.9	99.5
CC(1/2)	0.999	0.999	0.547

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