9FJ2

Rubrerythrin from Clostridium difficile P28

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-26
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.87313
Spacegroup name	P 1
Unit cell lengths	62.767, 67.674, 95.325
Unit cell angles	93.29, 98.34, 106.88

Refinement procedure

Resolution	36.150 - 2.190
R-factor	0.2663
Rwork	0.264
R-free	0.32060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.489
Data scaling software	Aimless (v0.7.15)
Phasing software	MoRDa
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.660	2.232
High resolution limit [Å]	2.190	2.190
Rmerge	0.292	1.715
Rmeas	0.345	2.020
Rpim	0.182	1.062
Number of reflections	71248	3618
<I/σ(I)>	2.1
Completeness [%]	94.3
Redundancy	3.46
CC(1/2)	0.949	0.442

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	8	298.15	2.5M Ammonium Sulfate in 0.1M Tris HCl pH8