5QES

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000141a

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	89.941, 89.941, 106.667
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	77.891 - 1.745
R-factor	0.184
Rwork	0.183
R-free	0.20440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.819
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]	77.891	77.891	1.850
High resolution limit [Å]	1.740	5.220	1.740
Rmerge	0.057	0.031	0.913
Rmeas	0.064	0.035	1.042
Total number of observations	496900
Number of reflections	98117	3669	15804
<I/σ(I)>	14.06	45.93	1.35
Completeness [%]	99.9	100	99.4
CC(1/2)	0.999	0.999	0.502

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