5QEH

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000323a

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	89.844, 89.844, 106.605
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.848 - 1.941
R-factor	0.1983
Rwork	0.197
R-free	0.23010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.612
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]	77.807	77.807	2.060
High resolution limit [Å]	1.940	5.810	1.940
Rmerge	0.127	0.044	1.095
Rmeas	0.141	0.048	1.214
Total number of observations	370092
Number of reflections	71098	2645	11459
<I/σ(I)>	9.01	29.43	1.28
Completeness [%]	100.0	100	99.8
CC(1/2)	0.997	0.998	0.509

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