5UMX

Crystal structure of TnmS3 in complex with riboflavin

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	2016-03-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97926
Spacegroup name	P 21 21 21
Unit cell lengths	45.059, 60.915, 85.659
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 1.590
R-factor	0.16618
Rwork	0.165
R-free	0.19328
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ump
RMSD bond length	0.010
RMSD bond angle	1.477
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP (5.8.0155)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.630
High resolution limit [Å]	1.590	1.590
Rmerge	0.071	0.681
Rmeas	0.078	0.750
Rpim	0.031	0.310
Number of reflections	39567	30454
<I/σ(I)>	23.7
Completeness [%]	99.2	99.9
Redundancy	5.7	5.6
CC(1/2)	0.996	0.837

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	100 mM ammonium acetate, 100 mM bis-tris, and 17% w/v polyethylene glycol 3350