5QFP

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000293a

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	90.324, 90.324, 106.723
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.091 - 1.771
R-factor	0.2037
Rwork	0.203
R-free	0.22850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.031
RMSD bond angle	2.414
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]	63.091	63.091	1.880
High resolution limit [Å]	1.770	5.300	1.770
Rmerge	0.046	0.022	1.154
Rmeas	0.051	0.025	1.311
Total number of observations	481271
Number of reflections	94504	3548	15214
<I/σ(I)>	16.27	62.46	1
Completeness [%]	99.7	99.9	99.8
CC(1/2)	0.999	0.999	0.542

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