5ZH3

CRYSTAL STRUCTURE OF PfKRS WITH INHIBITOR CLADO-6

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]	53.440, 130.770, 174.700
格子定数 [度]	90.00, 90.00, 90.00

精密化法

残基	53.200 - 2.860
R因子	0.2541
Rwork	0.251
R-free	0.31130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pg3
結合長の平均二乗偏差(RMSD) [Å]	0.008
結合角の平均二乗偏差(RMSD) [度]	1.248
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	53.200	2.910
分解能 [Å] (高)	2.860	2.860
独立反射数	29117	1428
<I/σ(I)>	13.1	1.6
完全性 [%]	99.8	99.7
冗長性	12.9	13.4
CC(1/2)	0.999	0.818

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.10M Carboxylic Acids, 0.1M Sodium HEPES/MOPS, 25%(v/v) MPD; 25% PEG 1000; 25%(w/v) PEG 3350