5QDP

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000207a

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	89.552, 89.552, 106.189
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.776 - 1.744
R-factor	0.181
Rwork	0.180
R-free	0.21190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.024
RMSD bond angle	1.957
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]	62.630	62.630	1.850
High resolution limit [Å]	1.740	5.220	1.740
Rmerge	0.064	0.024	0.988
Rmeas	0.071	0.027	1.101
Total number of observations	503313
Number of reflections	97114	3624	15719
<I/σ(I)>	14.29	52.44	1.39
Completeness [%]	100.0	99.9	100
CC(1/2)	0.999	1.000	0.500

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