5ZH2

CRYSTAL STRUCTURE OF PfKRS WITH INHIBITOR CLADO-5

Experimental procedure

実験手法	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
格子定数 [Å]	52.810, 126.150, 181.570
格子定数 [度]	90.00, 90.00, 90.00

精密化法

残基	47.050 - 2.660
R因子	0.2176
Rwork	0.215
R-free	0.25780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pg3
結合長の平均二乗偏差(RMSD) [Å]	0.013
結合角の平均二乗偏差(RMSD) [度]	1.603
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	47.060	2.710
分解能 [Å] (高)	2.660	2.660
独立反射数	35718	1744
<I/σ(I)>	8.5	1.38
完全性 [%]	99.8	100
冗長性	12.9	13.85
CC(1/2)	0.994	0.508

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1	VAPOR DIFFUSION, HANGING DROP	7.5	283	0.1M Carboxylic acids, 0.1M Sodium HEPES/MOPS, 25%(v/v) MPD, 25% PEG 1000, 25%(w/v) PEG 3350