6T6Y

Structure of the Bottromycin epimerase BotH in complex with Bottromycin A2

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	2018-02-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.972420
Spacegroup name	I 2 2 2
Unit cell lengths	66.986, 80.109, 89.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.710 - 1.400
R-factor	0.1604
Rwork	0.159
R-free	0.18230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6t6h
RMSD bond length	0.016
RMSD bond angle	1.425
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.710	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.069	0.800
Number of reflections	47303	2324
<I/σ(I)>	14.5	2.6
Completeness [%]	99.4	99.5
Redundancy	6.6	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	MES, ammonium sulfate