5QDZ

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000435a

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	90.054, 90.054, 106.712
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.027 - 2.141
R-factor	0.1807
Rwork	0.179
R-free	0.22490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	1.724
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]	62.966	62.966	2.270
High resolution limit [Å]	2.140	6.390	2.140
Rmerge	0.121	0.039	0.892
Rmeas	0.135	0.043	0.991
Total number of observations	280751
Number of reflections	53314	2011	8616
<I/σ(I)>	9.9	33.28	1.7
Completeness [%]	100.0	99.9	99.9
CC(1/2)	0.997	0.999	0.515

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