6VAP

Structure of the type II thioesterase BorB from the borrelidin biosynthetic cluster

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2018-10-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	72.450, 92.360, 150.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.180 - 1.930
R-factor	0.2113
Rwork	0.209
R-free	0.24970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fla
RMSD bond length	0.011
RMSD bond angle	0.983
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.230	1.960
High resolution limit [Å]	1.890	1.890
Rmerge	0.143
Number of reflections	39997	3844
<I/σ(I)>	10.07
Completeness [%]	95.3
Redundancy	8
CC(1/2)	0.997	0.874

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Magnesium Chloride, 0.1 M Hepes pH 7.5, 22% Poly (acrylic acid sodium salt) 5100