6T6X

Structure of the Bottromycin epimerase BotH in complex with substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-15
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.033200
Spacegroup name	I 2 2 2
Unit cell lengths	66.655, 80.285, 89.337
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.770 - 1.250
R-factor	0.1666
Rwork	0.166
R-free	0.17520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6t6h
RMSD bond length	0.008
RMSD bond angle	1.229
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]	44.770	1.270
High resolution limit [Å]	1.250	1.250
Rmerge	0.078	0.725
Number of reflections	65761	3355
<I/σ(I)>	11.4	4.2
Completeness [%]	99.2
Redundancy	4.3

Crystallization Conditions

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