6TA8

Crystal structure of the epimerization domain from the third module of tyrocidine synthetase B, TycB3(E)

Replaces:  5M6P

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-14
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0332
Spacegroup name	H 3
Unit cell lengths	120.661, 120.661, 256.002
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.262 - 2.400
R-factor	0.2463
Rwork	0.245
R-free	0.27590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PHYRE2 model of 5ISX (residues 522-1071)
Data reduction software	XDS (Jan 26, 2018)
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX (1.10.1-2155)
Refinement software	PHENIX (1.13-2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.262	49.260	2.470
High resolution limit [Å]	2.400	10.180	2.400
Rmerge	0.149	0.046	1.456
Rmeas	0.166	0.051	1.637
Rpim	0.074	0.022	0.741
Total number of observations		3524	21700
Number of reflections	54344	706	4503
<I/σ(I)>	8	27.3	1
Completeness [%]	99.9	99.1	99.9
Redundancy	5	5	4.8
CC(1/2)	0.994	0.997	0.460

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291.15	0.2 M magnesium nitrate, 20% (w/v) PEG 3350