5QFR

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000497a

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	89.756, 89.756, 106.451
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.776 - 1.622
R-factor	0.1973
Rwork	0.196
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	2.030
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]	62.776	62.776	1.720
High resolution limit [Å]	1.620	4.850	1.620
Rmerge	0.062	0.045	1.030
Rmeas	0.069	0.050	1.204
Total number of observations	585461
Number of reflections	121388	4550	19476
<I/σ(I)>	11.64	33.55	1
Completeness [%]	99.8	99.9	98.7
CC(1/2)	0.998	0.997	0.534

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