5QDH

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000004a

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	89.854, 89.854, 106.510
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.833 - 1.682
R-factor	0.2379
Rwork	0.237
R-free	0.25730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.642
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]	77.816	77.816	1.780
High resolution limit [Å]	1.680	5.040	1.680
Rmerge	0.132	0.057	1.270
Rmeas	0.148	0.063	1.412
Total number of observations	545887
Number of reflections	109162	4085	17718
<I/σ(I)>	9.14	32.29	1.01
Completeness [%]	99.9	100	100
CC(1/2)	0.996	0.997	0.535

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