5QFU

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000487a

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	89.884, 89.884, 106.688
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.883 - 1.613
R-factor	0.1945
Rwork	0.194
R-free	0.21460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.926
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]	62.883	62.883	1.710
High resolution limit [Å]	1.610	4.830	1.610
Rmerge	0.056	0.035	0.925
Rmeas	0.063	0.039	1.088
Total number of observations	593587
Number of reflections	124061	4616	20024
<I/σ(I)>	12.94	40.92	1.09
Completeness [%]	99.9	99.9	99.6
CC(1/2)	0.999	0.998	0.522

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