9GMC

Crystal structure of the complex formed between the radical SAM protein ChlB and the R3A mutant of 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	151.692, 62.467, 113.138
Unit cell angles	90.00, 117.33, 90.00

Refinement procedure

Resolution	100.510 - 1.770
R-factor	0.1795
Rwork	0.178
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.960
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]	100.509	100.509	1.924
High resolution limit [Å]	1.770	5.576	1.770
Rmerge	0.160	0.056	1.511
Rmeas	0.172	0.060	1.640
Rpim	0.065	0.023	0.631
Total number of observations	422011	21198	19973
Number of reflections	61496	3075	3075
<I/σ(I)>	5.41	11.45	1.51
Completeness [%]	92.0	100	54.8
Completeness (spherical) [%]	66.9	100.0	15.2
Completeness (ellipsoidal) [%]	92.0	100.0	54.8
Redundancy	6.86	6.89	6.5
CC(1/2)	0.996	0.997	0.528
Anomalous completeness (spherical)	66.7	99.7	15.2
Anomalous completeness	91.7	99.7	54.4
Anomalous redundancy	3.5	3.7	3.3
CC(ano)	-0.014	0.197	-0.013
|DANO|/σ(DANO)	0.7	0.5	0.8

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.781 Å	0.973, 0.973, 0.973
1.769 Å	0.000, 0.000, 0.000
2.424 Å	-0.229, -0.229, -0.229
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	8	294	3.1 M sodium formate 0.1 M Tris p H 8.0