8WIJ

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

Experimental procedure

実験手法	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
格子定数 [Å]	103.246, 84.244, 102.587
格子定数 [度]	90.00, 90.00, 90.00

精密化法

分解能	36.390 - 3.080
R因子	0.24
Rwork	0.238
R-free	0.27840
Structure solution method	MOLECULAR REPLACEMENT
結合長の平均二乗偏差(RMSD) [Å]	0.002
結合角の平均二乗偏差(RMSD) [度]	0.467
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	84.240	3.250
分解能 [Å] (高)	3.080	3.080
Rmerge_l_obs	0.190	1.051
Rmeas	0.208	1.139
Rpim	0.082	0.435
Total number of observations	100869	16724
独立反射数	15723	2479
<I/σ(I)>	9.4	2.6
完全性 [%]	91.5
冗長性	6.4	6.7
CC(1/2)	0.992	0.716

結晶化条件

結晶ID	方法	pH	温度	溶液条件
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