5QDK

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000069a

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	90.028, 90.028, 106.663
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.014 - 1.555
R-factor	0.1861
Rwork	0.185
R-free	0.20960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.728
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]	62.944	62.944	1.650
High resolution limit [Å]	1.550	4.650	1.550
Rmerge	0.051	0.032	1.047
Rmeas	0.057	0.035	1.176
Total number of observations	719172
Number of reflections	139049	5179	22457
<I/σ(I)>	14.4	48.14	1.19
Completeness [%]	100.0	99.9	99.9
CC(1/2)	0.999	0.999	0.543

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