9N1C

Crystal structure of CysS from Corallococcus sp. CA054B with 5'-deoxyadenosine, methionine, and pantetheinylated 3-ethoxy-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 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03317
Spacegroup name	P 1 21 1
Unit cell lengths	56.450, 75.985, 77.045
Unit cell angles	90.00, 101.27, 90.00

Refinement procedure

Resolution	33.940 - 2.000
R-factor	0.1669
Rwork	0.165
R-free	0.19820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.683
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	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.050	0.021	0.553
Rmeas	0.055	0.024	0.611
Rpim	0.024	0.010	0.257
Total number of observations	219601
Number of reflections	42639	2222	2108
<I/σ(I)>	10
Completeness [%]	98.9	99.6	99.2
Redundancy	5.2	5.4	5.3
CC(1/2)	0.998	0.999	0.829

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	100 mM MES pH 6.0, 25% w/v PEG6000, 200 mM lithium chloride