5QGC

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000650a

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	90.041, 90.041, 106.683
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.021 - 1.586
R-factor	0.1845
Rwork	0.183
R-free	0.21060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.802
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]	62.954	62.954	1.680
High resolution limit [Å]	1.590	4.750	1.590
Rmerge	0.055	0.028	1.020
Rmeas	0.061	0.031	1.138
Total number of observations	680164
Number of reflections	130856	4880	20963
<I/σ(I)>	14.1	50.23	1.29
Completeness [%]	99.8	99.9	98.9
CC(1/2)	0.999	0.999	0.509

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