9N1B

Crystal structure of CysS from Corallococcus sp. CA054B with 5'-deoxyadenosine, methionine, and pantetheinylated 3-methoxyl-4-amino benzoic acid substrate bound

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-19
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	56.044, 75.287, 77.015
Unit cell angles	90.00, 100.75, 90.00

Refinement procedure

Resolution	33.700 - 1.750
R-factor	0.1542
Rwork	0.153
R-free	0.18420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.775
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	1.780
High resolution limit [Å]	1.750	4.750	1.750
Rmerge	0.070	0.021	0.513
Rmeas	0.075	0.023	0.550
Rpim	0.027	0.008	0.197
Total number of observations	482585
Number of reflections	62870	3254	3061
<I/σ(I)>	8.2
Completeness [%]	99.1	99.6	98.3
Redundancy	7.7	7.5	7.7
CC(1/2)	0.997	0.998	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	100 mM MES pH6.0, 20% w/v PEG6000, 200 mM magnesium chloride