5QG7

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000611a

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	89.957, 89.957, 106.594
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.979 - 1.811
R-factor	0.1895
Rwork	0.188
R-free	0.22460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.851
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]	62.897	62.897	1.920
High resolution limit [Å]	1.810	5.410	1.810
Rmerge	0.095	0.042	1.113
Rmeas	0.106	0.047	1.246
Total number of observations	457576
Number of reflections	87747	3291	14090
<I/σ(I)>	10.02	31.08	1.16
Completeness [%]	99.8	99.9	99
CC(1/2)	0.997	0.997	0.504

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