5QEZ

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000713b

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	89.931, 89.931, 106.638
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.894 - 1.654
R-factor	0.1967
Rwork	0.196
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.605
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]	62.894	62.894	1.750
High resolution limit [Å]	1.650	4.950	1.650
Rmerge	0.045	0.029	0.935
Rmeas	0.050	0.032	1.082
Total number of observations	565675
Number of reflections	115034	4321	18335
<I/σ(I)>	15.75	50.86	1.18
Completeness [%]	99.7	99.9	98.3
CC(1/2)	0.999	0.999	0.523

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