5QFZ

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000711a

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	89.825, 89.825, 106.589
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.836 - 1.723
R-factor	0.1849
Rwork	0.184
R-free	0.21560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.839
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]	62.836	62.836	1.830
High resolution limit [Å]	1.720	5.150	1.720
Rmerge	0.066	0.037	1.006
Rmeas	0.074	0.041	1.151
Total number of observations	513530
Number of reflections	101616	3811	16351
<I/σ(I)>	12.19	39.54	1.16
Completeness [%]	99.9	99.9	99.5
CC(1/2)	0.999	0.998	0.519

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