5QE6

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000608a

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	89.579, 89.579, 106.221
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	77.578 - 1.774
R-factor	0.1961
Rwork	0.195
R-free	0.21170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.625
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]	77.578	77.578	1.880
High resolution limit [Å]	1.770	5.310	1.770
Rmerge	0.064	0.032	0.979
Rmeas	0.071	0.035	1.114
Total number of observations	472701
Number of reflections	92234	3442	14958
<I/σ(I)>	13.46	46.3	1.29
Completeness [%]	99.9	99.9	99.8
CC(1/2)	0.999	0.999	0.526

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