6OMQ

Crystal structure of PtmU3 complexed with PTM substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	I 2 2 2
Unit cell lengths	112.564, 122.864, 139.936
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.730 - 1.860
R-factor	0.1837
Rwork	0.181
R-free	0.23530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6omp
RMSD bond length	0.012
RMSD bond angle	1.737
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.890
High resolution limit [Å]	1.860	5.040	1.860
Rmerge	0.037	0.021	0.937
Rmeas	0.040	0.023	1.014
Rpim	0.015	0.009	0.382
Number of reflections	81204	4295	4026
<I/σ(I)>	12.9
Completeness [%]	99.9	99.9	100
Redundancy	7.2	7.1	7
CC(1/2)		0.999	0.728

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	100 mM Bis-Tris propane pH 7.0, 2.8 M Sodium acetate trihydrate, 4 mM Manganese