7M4S

Crystal structure of macrocyclase AMdnB from Anabaena sp. PCC 7120

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2019-12-06
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.033
Spacegroup name	P 1 21 1
Unit cell lengths	61.479, 132.464, 83.010
Unit cell angles	90.00, 91.00, 90.00

Refinement procedure

Resolution	41.500 - 2.493
R-factor	0.2016
Rwork	0.199
R-free	0.25760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ig8
RMSD bond length	0.012
RMSD bond angle	1.723
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (v1.19.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.500	2.582
High resolution limit [Å]	2.493	2.493
Rmerge	0.146	1.265
Rmeas	0.159
Rpim	0.061	0.510
Number of reflections	45272	4314
<I/σ(I)>	9.29	1.26
Completeness [%]	97.7	93.23
Redundancy	6.77
CC(1/2)	0.994	0.596

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	293.15	0.18 M Tri-ammonium citrate, 20% (w/v) PEG 3350 and 0.012 M praseodymium (III) acetate hydrate