5QDR

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000089a

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	89.941, 89.941, 106.682
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.908 - 1.784
R-factor	0.1853
Rwork	0.184
R-free	0.21280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.782
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]	77.892	77.892	1.890
High resolution limit [Å]	1.780	5.340	1.780
Rmerge	0.062	0.028	1.048
Rmeas	0.069	0.032	1.171
Total number of observations	480054
Number of reflections	91931	3432	14831
<I/σ(I)>	13.98	48.94	1.28
Completeness [%]	99.9	99.9	99.7
CC(1/2)	0.999	0.999	0.528

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