5W27

Crystal structure of TnmS3 in complex with tiancimycin (TNM B)

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	CCD
Collection date	2016-10-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	45.576, 67.698, 84.323
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.800
R-factor	0.16723
Rwork	0.166
R-free	0.20010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ump
RMSD bond length	0.012
RMSD bond angle	1.678
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]	50.000	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.063	0.319
Rpim	0.023	0.148
Number of reflections	24328	965
<I/σ(I)>	37.9	6.2
Completeness [%]	97.9	78.7
Redundancy	8.7	5.1
CC(1/2)	0.980	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	5.5	298	100 mM Bis-Tris, and 17% w/v polyethylene glycol 3350