8WIJ

Crystal structure of E. coli ThrS catalytic domain mutant L489M in complex with Obafluorin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-08
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	103.246, 84.244, 102.587
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.390 - 3.080
R-factor	0.24
Rwork	0.238
R-free	0.27840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.467
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.240	3.250
High resolution limit [Å]	3.080	3.080
Rmerge	0.190	1.051
Rmeas	0.208	1.139
Rpim	0.082	0.435
Total number of observations	100869	16724
Number of reflections	15723	2479
<I/σ(I)>	9.4	2.6
Completeness [%]	91.5
Redundancy	6.4	6.7
CC(1/2)	0.992	0.716

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	.0 M ammonium sulfate, and 0.15 M sodium citrate pH 5.5. 0.02 M DL-glutamic acid monohydrate, 0.02 M DL-alanine, 0.02 M glycine, 0.02 M DL-lysine monohydrochloride, 0.02 M DL-serine, 0.061 M tris, 0.039 M bicine pH 8.5, 12.5% v/v MPD, 12.5% w/v PEG 1000, 12.5% w/v PEG 3350