5QDE

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000740a

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	89.839, 89.839, 106.494
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.823 - 1.764
R-factor	0.1805
Rwork	0.179
R-free	0.21320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.566
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]	77.803	77.803	1.870
High resolution limit [Å]	1.760	5.280	1.760
Rmerge	0.074	0.034	1.065
Rmeas	0.082	0.037	1.189
Total number of observations	494310
Number of reflections	94691	3535	15293
<I/σ(I)>	12.43	40.43	1.3
Completeness [%]	100.0	100	99.9
CC(1/2)	0.999	0.999	0.504

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