6HB7

Crystal structure of E. coli tyrRS in complex with 5'-O-(N-L-tyrosyl)sulfamoyl-N3-methyluridine

Experimental procedure

実験手法	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97857
Spacegroup name	P 1 21 1
格子定数 [Å]	81.622, 64.613, 89.670
格子定数 [度]	90.00, 100.98, 90.00

精密化法

残基	27.850 - 1.900
R因子	0.201
Rwork	0.200
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
結合長の平均二乗偏差(RMSD) [Å]	0.010
結合角の平均二乗偏差(RMSD) [度]	1.010
Data reduction software	XDS
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Quality characteristics

	Overall	Inner shell	Outer shell
分解能 [Å] (低)	88.030	88.030	1.960
分解能 [Å] (高)	1.860	5.880	1.860
Rmerge_l_obs	0.095	0.045	0.777
Rmeas	0.113	0.053	0.923
Rpim	0.061	0.027	0.489
Total number of observations	272521
独立反射数	76335	2453	11131
<I/σ(I)>	9
完全性 [%]	98.8	96.8	99.2
冗長性	3.6	3.5	3.6
CC(1/2)	0.995	0.998	0.637

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	Holo enzyme crystals were grown in 0.1 M BIS-TRIS pH 6.5, 10-15% PEG 3350, 20 mM glutamate (1M stock solution adjusted to pH 6), 20% (v/v) ethylene glycol For soaking crystals were transferred to drop containing mother liquor supplemented with 2 mM inhibitor.