7GTQ

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000311a

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	90.473, 90.473, 106.955
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.240 - 2.090
R-factor	0.2075
Rwork	0.206
R-free	0.23870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.031
RMSD bond angle	1.490
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]	63.206	63.206	2.190
High resolution limit [Å]	2.070	6.180	2.070
Rmerge	0.064	0.018	1.715
Rmeas	0.071	0.020	1.913
Total number of observations	296101
Number of reflections	57877	2253	9282
<I/σ(I)>	17.06	64.58	1.01
Completeness [%]	96.7	99.8	96.1
CC(1/2)	0.999	1.000	0.774

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