5QGB

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000628a

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	89.798, 89.798, 106.553
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.816 - 1.552
R-factor	0.1869
Rwork	0.186
R-free	0.20890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.794
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]	62.816	62.816	1.650
High resolution limit [Å]	1.550	4.640	1.550
Rmerge	0.047	0.027	0.994
Rmeas	0.052	0.030	1.116
Total number of observations	719963
Number of reflections	138944	5184	22405
<I/σ(I)>	15.58	53.63	1.31
Completeness [%]	99.9	99.9	99.7
CC(1/2)	0.999	0.999	0.545

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