7FRQ

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with XST00000217b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	277
Detector technology	PIXEL
Collection date	2019-07-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96874
Spacegroup name	P 31 2 1
Unit cell lengths	89.465, 89.465, 106.381
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.770 - 2.010
R-factor	0.1713
Rwork	0.170
R-free	0.21690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.023
RMSD bond angle	1.461
Data reduction software	DIALS
Data scaling software	xia2.multiplex
Phasing software	DIMPLE
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.190	53.210	2.040
High resolution limit [Å]	2.010	5.450	2.010
Rmerge	0.133	0.071	1.580
Rmeas	0.144	0.077	1.721
Total number of observations	195104
Number of reflections	31617	1464	1660
<I/σ(I)>	7.4	29.8	0.6
Completeness [%]	94.9	80.44	99.22
CC(1/2)	0.995	0.993	0.255

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME