5UMY

Crystal structure of TnmS3 in complex with tiancimycin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2016-03-21
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	45.790, 67.870, 84.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.620 - 1.780
R-factor	0.17812
Rwork	0.176
R-free	0.22736
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ump
RMSD bond length	0.018
RMSD bond angle	1.808
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]	34.620	1.880
High resolution limit [Å]	1.780	1.780
Rmerge	0.060	0.326
Rmeas	0.078	0.423
Rpim	0.037	0.204
Number of reflections	25746	21445
<I/σ(I)>	11.3	3.8
Completeness [%]	99.3	95.3
Redundancy	4.1	4
CC(1/2)	0.997	0.877

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