6SLA

Crystal structure of isomerase PaaG mutant - D136N with Oxepin-CoA

This is a non-PDB format compatible entry.

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	2018-09-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	76.156, 73.050, 130.304
Unit cell angles	90.00, 92.48, 90.00

Refinement procedure

Resolution	48.645 - 2.550
Rwork	0.201
R-free	0.25230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hrx
RMSD bond length	0.010
RMSD bond angle	1.585
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.645	2.641
High resolution limit [Å]	2.550	2.550
Rpim		0.273
Number of reflections	45527	3708
<I/σ(I)>	9.82
Completeness [%]	96.8
Redundancy	6.8
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		297	50 mM KH2PO4, pH 4.5, 20-22% PEG 3350, 3% (w/v) NDSB-201 and 20% glycerol (v/v)