9N2P

Structure of MoaC-covalent intermediate complex obtained in the presence of Mg.

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 63 2 2
Unit cell lengths	96.460, 96.460, 56.730
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.230 - 2.260
R-factor	0.2156
Rwork	0.214
R-free	0.24010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.212
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.230	2.400
High resolution limit [Å]	2.100	2.100
Rpim	0.037	0.034
Number of reflections	9457	2926
<I/σ(I)>	18.1	2.2
Completeness [%]	100.0
Redundancy	14
CC(1/2)	0.999	0.908

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	20% (v/v) PEG 300, 100 mM Sodium phosphate dibasic/ Citric acid pH 4.2, 200 mM Ammonium sulfate dibasic, 10% (v/v) Glycerol