5QFM

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000269a

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	90.210, 90.210, 107.180
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	78.124 - 1.830
R-factor	0.2008
Rwork	0.200
R-free	0.22840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.027
RMSD bond angle	2.304
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]	78.124	78.124	1.940
High resolution limit [Å]	1.830	5.480	1.830
Rmerge	0.069	0.027	1.151
Rmeas	0.077	0.030	1.299
Total number of observations	436750
Number of reflections	85804	3232	13880
<I/σ(I)>	12.97	45.14	1.14
Completeness [%]	99.7	99.9	99.5
CC(1/2)	0.999	0.999	0.735

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