5QDG

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000294a

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	89.866, 89.866, 106.583
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.933 - 1.790
R-factor	0.1811
Rwork	0.180
R-free	0.20690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.874
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]	62.853	62.853	1.900
High resolution limit [Å]	1.790	5.350	1.790
Rmerge	0.075	0.031	1.043
Rmeas	0.083	0.035	1.167
Total number of observations	473661
Number of reflections	90547	3387	14461
<I/σ(I)>	12.53	42.97	1.22
Completeness [%]	99.8	99.9	98.5
CC(1/2)	0.999	0.999	0.516

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