9J7P

Crystal structure of S. aureus MccB mutant S323A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-06
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	I 41 2 2
Unit cell lengths	105.175, 105.175, 289.361
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.260 - 2.190
R-factor	0.1946
Rwork	0.193
R-free	0.22290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.818
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.240
High resolution limit [Å]	2.190	2.190
Rmeas	0.082	0.283
Rpim	0.018	0.087
Number of reflections	42307	2070
<I/σ(I)>	30.36	5.25
Completeness [%]	99.8	99.7
Redundancy	15.9	9.3
CC(1/2)	1.000	0.951

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	287.15	0.1 M HEPES pH 7.5, 2% PEG400, 2 M ammonium sulfate