5QEK

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOZE000092b

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	89.839, 89.839, 106.671
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	77.803 - 1.904
R-factor	0.22
Rwork	0.219
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.030
RMSD bond angle	2.397
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]	77.803	77.803	2.020
High resolution limit [Å]	1.900	5.700	1.900
Rmerge	0.162	0.057	1.136
Rmeas	0.181	0.064	1.265
Total number of observations	376474
Number of reflections	75397	2827	12201
<I/σ(I)>	9.33	36.96	1
Completeness [%]	99.9	99.9	99.6
CC(1/2)	0.996	0.999	0.554

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