5QDX

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000484a

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	90.286, 90.286, 106.445
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.997 - 2.062
R-factor	0.2389
Rwork	0.238
R-free	0.27340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	2.274
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]	63.016	63.016	2.180
High resolution limit [Å]	2.060	6.150	2.060
Rmerge	0.162	0.029	1.447
Rmeas	0.182	0.033	1.637
Total number of observations	285710
Number of reflections	57669	2262	9009
<I/σ(I)>	11.9	41.37	1.26
Completeness [%]	95.9	99.9	92.9
CC(1/2)	0.992	0.999	0.853

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