5QEM

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000217b

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	89.651, 89.651, 106.437
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.725 - 1.754
R-factor	0.191
Rwork	0.190
R-free	0.21560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.023
RMSD bond angle	1.973
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]	62.726	62.726	1.860
High resolution limit [Å]	1.750	5.240	1.750
Rmerge	0.071	0.032	1.103
Rmeas	0.079	0.035	1.258
Total number of observations	488419
Number of reflections	95866	3591	15424
<I/σ(I)>	12.3	43.84	1.09
Completeness [%]	99.9	99.9	99.7
CC(1/2)	0.999	0.999	0.506

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