5QFD

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000505a

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	89.954, 89.954, 106.631
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.977 - 1.693
R-factor	0.204
Rwork	0.203
R-free	0.23250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	2.087
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]	62.903	62.903	1.800
High resolution limit [Å]	1.690	5.060	1.690
Rmerge	0.094	0.057	1.071
Rmeas	0.105	0.063	1.233
Total number of observations	521074
Number of reflections	106372	4032	17352
<I/σ(I)>	9.06	26.95	1.07
Completeness [%]	98.8	100	99.5
CC(1/2)	0.996	0.995	0.510

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