5QFL

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000206a

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	90.069, 90.069, 106.764
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.983 - 1.824
R-factor	0.1863
Rwork	0.185
R-free	0.21360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.808
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]	78.002	78.002	1.930
High resolution limit [Å]	1.820	5.460	1.820
Rmerge	0.077	0.031	1.077
Rmeas	0.085	0.034	1.213
Total number of observations	448792
Number of reflections	86335	3244	13930
<I/σ(I)>	11.83	40.82	1.19
Completeness [%]	100.0	99.9	99.8
CC(1/2)	0.999	0.999	0.523

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