6HB5

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

Experimental procedure

実験手法	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.968625
Spacegroup name	P 1 21 1
格子定数 [Å]	81.611, 65.049, 90.686
格子定数 [度]	90.00, 101.35, 90.00

精密化法

残基	27.530 - 1.880
R因子	0.194
Rwork	0.193
R-free	0.22400
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]	1.000
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)	88.910	88.910	1.800
分解能 [Å] (高)	1.710	5.410	1.710
Rmerge_l_obs	0.074	0.040	1.177
Rmeas	0.087	0.046	1.368
Rpim	0.044	0.023	0.689
Total number of observations	371877
独立反射数	98934	3307	14248
<I/σ(I)>	8.3
完全性 [%]	98.4	99.5	97.6
冗長性	3.8	3.6	3.8
CC(1/2)	0.998	0.998	0.681

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) EG. For soaking crystals were transferred to drop containing mother liquor supplemented with 2 mM inhibitor.