5QFH

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000525a

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	89.713, 89.713, 106.453
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.757 - 1.591
R-factor	0.1919
Rwork	0.191
R-free	0.21550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.731
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]	62.757	62.757	1.690
High resolution limit [Å]	1.590	4.760	1.590
Rmerge	0.046	0.030	0.812
Rmeas	0.051	0.033	0.949
Total number of observations	606716
Number of reflections	127155	4815	19834
<I/σ(I)>	15.56	49.68	1.15
Completeness [%]	98.9	99.8	95.3
CC(1/2)	0.999	0.999	0.529

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