5QEJ

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA001247b

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	90.029, 90.029, 106.524
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.916 - 1.924
R-factor	0.2028
Rwork	0.201
R-free	0.24220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.023
RMSD bond angle	2.173
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]	62.915	62.915	2.040
High resolution limit [Å]	1.920	5.750	1.920
Rmerge	0.145	0.047	1.154
Rmeas	0.162	0.053	1.283
Total number of observations	377781
Number of reflections	73298	2764	11799
<I/σ(I)>	9.25	31.96	1.01
Completeness [%]	99.9	99.9	99.6
CC(1/2)	0.996	0.997	0.576

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