7FRT

PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster 1

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	2019-07-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96874
Spacegroup name	P 31 2 1
Unit cell lengths	89.565, 89.565, 106.356
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.820 - 1.860
R-factor	0.1609
Rwork	0.160
R-free	0.19020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.650
Data reduction software	DIALS
Data scaling software	xia2.multiplex
Phasing software	DIMPLE
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.180	53.200	1.890
High resolution limit [Å]	1.860	5.050	1.860
Rmerge	0.131	0.060	1.877
Rmeas	0.144	0.067	2.082
Total number of observations	242757
Number of reflections	41901	2224	2047
<I/σ(I)>	9	33.6	0.7
Completeness [%]	99.9	98.36	100
CC(1/2)	0.990	0.980	0.313

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