5QE1

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000645a

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	89.896, 89.896, 106.660
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.948 - 1.685
R-factor	0.1838
Rwork	0.183
R-free	0.20290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	1.846
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]	62.883	62.883	1.790
High resolution limit [Å]	1.680	5.040	1.680
Rmerge	0.076	0.045	0.949
Rmeas	0.085	0.049	1.090
Total number of observations	543691
Number of reflections	108993	4083	17652
<I/σ(I)>	10.85	33.37	1.16
Completeness [%]	99.9	99.9	99.7
CC(1/2)	0.998	0.998	0.517

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