5QEQ

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000245b

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	89.590, 89.590, 106.279
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.665 - 1.972
R-factor	0.1982
Rwork	0.197
R-free	0.22190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.029
RMSD bond angle	2.293
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]	77.588	77.588	2.090
High resolution limit [Å]	1.970	5.900	1.970
Rmerge	0.096	0.038	1.068
Rmeas	0.107	0.042	1.184
Total number of observations	355036
Number of reflections	67255	2507	10886
<I/σ(I)>	10.57	35.61	1.38
Completeness [%]	99.9	100	99.6
CC(1/2)	0.998	0.998	0.517

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