5QFE

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000509a

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	89.851, 89.851, 106.591
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.925 - 1.563
R-factor	0.1911
Rwork	0.190
R-free	0.21230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.775
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]	62.848	62.848	1.660
High resolution limit [Å]	1.560	4.680	1.560
Rmerge	0.053	0.040	0.829
Rmeas	0.059	0.045	0.983
Total number of observations	633043
Number of reflections	135935	5091	21779
<I/σ(I)>	13.42	39.07	1.06
Completeness [%]	99.7	99.9	98.4
CC(1/2)	0.998	0.998	0.518

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