5QDO

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOCR000171b

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	89.350, 89.350, 106.161
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	77.379 - 1.792
R-factor	0.1961
Rwork	0.195
R-free	0.21940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.023
RMSD bond angle	2.113
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]	77.379	77.379	1.900
High resolution limit [Å]	1.790	5.360	1.790
Rmerge	0.081	0.041	1.047
Rmeas	0.090	0.046	1.172
Total number of observations	461174
Number of reflections	89020	3310	14388
<I/σ(I)>	10.63	34.7	1.19
Completeness [%]	100.0	99.9	99.9
CC(1/2)	0.998	0.998	0.502

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