9GM3

Crystal structure of the complex formed between the radical SAM protein ChlB and the leader region of its precursor substrate ChlA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-10
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	C 1 2 1
Unit cell lengths	151.664, 62.730, 116.549
Unit cell angles	90.00, 117.84, 90.00

Refinement procedure

Resolution	67.060 - 1.653
R-factor	0.1938
Rwork	0.193
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.980
Data reduction software	XDS (Jun 30, 2023)
Data scaling software	Aimless (0.7.13)
Phasing software	PHASER
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	67.055	67.055	1.807
High resolution limit [Å]	1.653	5.119	1.653
Rmerge	0.098	0.059	1.175
Rmeas	0.106	0.063
Rpim	0.039	0.024	0.460
Total number of observations	580593
Number of reflections	80855	4043	4043
<I/σ(I)>	10.02	27.12	1.64
Completeness [%]	91.6	99.7	49.5
Completeness (spherical) [%]	69.7
Completeness (ellipsoidal) [%]	91.6
Redundancy	7.18	7.14	7.53
CC(1/2)	0.997	0.996	0.687
Anomalous completeness (spherical)	69.6
Anomalous completeness	91.5
Anomalous redundancy	3.7
CC(ano)	0.013
|DANO|/σ(DANO)	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.701 Å	0.825, 0.825, 0.825
1.652 Å	0.000, 0.000, 0.000
2.124 Å	-0.565, -0.565, -0.565
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	294	3.5 M sodium acetate 100 mM sodium acetate pH 5.5