5QEX

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000123a

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	89.887, 89.887, 106.541
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.944 - 1.673
R-factor	0.1804
Rwork	0.179
R-free	0.20510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.929
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]	62.854	62.854	1.770
High resolution limit [Å]	1.670	5.010	1.670
Rmerge	0.047	0.021	0.896
Rmeas	0.052	0.023	1.034
Total number of observations	547903
Number of reflections	111117	4144	17947
<I/σ(I)>	17.08	63.91	1.21
Completeness [%]	100.0	99.9	99.8
CC(1/2)	0.999	1.000	0.536

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