5QER

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000847b

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	89.723, 89.723, 106.320
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.734 - 1.733
R-factor	0.2049
Rwork	0.204
R-free	0.23390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.530
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]	77.703	77.703	1.840
High resolution limit [Å]	1.730	5.190	1.730
Rmerge	0.064	0.038	1.027
Rmeas	0.071	0.042	1.174
Total number of observations	502831
Number of reflections	99428	3722	15946
<I/σ(I)>	12.16	38.36	1.06
Completeness [%]	99.9	99.9	99.3
CC(1/2)	0.998	0.997	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