7GSU

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000382a

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	89.949, 89.949, 106.451
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.970 - 1.650
R-factor	0.1897
Rwork	0.189
R-free	0.22010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	1.654
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.864	62.864	1.750
High resolution limit [Å]	1.650	4.950	1.650
Rmerge	0.048	0.027	0.879
Rmeas	0.054	0.030	1.020
Total number of observations	563183
Number of reflections	115187	4308	18553
<I/σ(I)>	15.56	53.3	1.28
Completeness [%]	99.9	99.9	99.6
CC(1/2)	0.999	0.999	0.521

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol