7GSG

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000316a

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	89.834, 89.834, 106.577
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.920 - 1.900
R-factor	0.1893
Rwork	0.188
R-free	0.23040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.039
RMSD bond angle	1.631
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]	77.798	77.798	2.020
High resolution limit [Å]	1.900	5.700	1.900
Rmerge	0.077	0.027	1.107
Rmeas	0.085	0.030	1.231
Total number of observations	394253
Number of reflections	75244	2825	12144
<I/σ(I)>	13.24	49.33	1.31
Completeness [%]	99.9	99.9	99.5
CC(1/2)	0.999	0.999	0.501

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