5QDM

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000074a

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	89.445, 89.445, 106.400
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.624 - 2.647
R-factor	0.1839
Rwork	0.181
R-free	0.24540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	1.688
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]	77.462	77.462	2.810
High resolution limit [Å]	2.650	7.900	2.650
Rmerge	0.166	0.047	0.798
Rmeas	0.185	0.052	0.883
Total number of observations	146265
Number of reflections	27725	1056	4428
<I/σ(I)>	8.36	28.48	1.9
Completeness [%]	99.7	99.9	98.6
CC(1/2)	0.993	0.997	0.514

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