5QF6

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000281b

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	89.439, 89.439, 106.241
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.588 - 1.765
R-factor	0.1926
Rwork	0.192
R-free	0.20830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	2.048
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]	77.457	77.457	1.870
High resolution limit [Å]	1.770	5.280	1.770
Rmerge	0.070	0.032	1.137
Rmeas	0.078	0.035	1.294
Total number of observations	477548
Number of reflections	93401	3471	15083
<I/σ(I)>	12.15	42.12	1.04
Completeness [%]	99.9	100	99.6
CC(1/2)	0.999	0.999	0.520

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