9N1D

Crystal structure of CysS from Corallococcus sp. CA054B with 5'-deoxyadenosine and methionine bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-20
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.03580
Spacegroup name	P 1 21 1
Unit cell lengths	59.283, 77.816, 77.039
Unit cell angles	90.00, 110.89, 90.00

Refinement procedure

Resolution	37.850 - 1.940
R-factor	0.1614
Rwork	0.160
R-free	0.20430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.799
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.980
High resolution limit [Å]	1.940	5.290	1.950
Rmerge	0.071	0.038	0.522
Rmeas	0.084	0.046	0.637
Rpim	0.045	0.025	0.360
Number of reflections	68013	2487	2408
<I/σ(I)>	9.9
Completeness [%]	99.9	99.9	99.9
Redundancy	3.4	3.3	3
CC(1/2)	0.978	0.989	0.753

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	100 mM MES pH6.0, 15% w/v PEG6000, 200 mM sodium chloride