7PCL

BurG (holo) in complex with 2-hydroxy-2-(hydroxy(isopropyl)amino)acetate (11): Biosynthesis of cyclopropanolrings in bacterial toxins

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-08
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	75.710, 84.040, 101.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.050
R-factor	0.1895
Rwork	0.188
R-free	0.21810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7pcc
RMSD bond length	0.002
RMSD bond angle	1.255
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.150
High resolution limit [Å]	2.050	2.050
Rmerge	0.097	0.558
Number of reflections	40538	5331
<I/σ(I)>	8.5	3.1
Completeness [%]	97.8
Redundancy	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Tris; 0.8 M LiCl, 8% PEG 4K, 2 mM NADH, 5 mM MgCl2, 2 mM 11