6VCH

Crystal structure of Nitrosotalea devanaterra carotenoid cleavage dioxygenase in complex with 3-hydroxy-beta-apo-14'-carotenal

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979356
Spacegroup name	P 61
Unit cell lengths	107.250, 107.250, 490.238
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.130 - 2.350
R-factor	0.214
Rwork	0.213
R-free	0.23370
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6vcg
RMSD bond length	0.005
RMSD bond angle	1.297
Data reduction software	XDS
Data scaling software	XDS
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.490
High resolution limit [Å]	2.350	2.350
Rmerge	0.130	2.060
Number of reflections	131487	21124
<I/σ(I)>	12.83	1.05
Completeness [%]	99.9	99.2
Redundancy	10.6
CC(1/2)	0.999	0.442

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294.15	22% Sokalan PA 25 CL 0.1 M Mes-NaOH pH 6 0.1 M NaCl 13% Xylitol 5% glycerol