5IM5

Crystal structure of designed two-component self-assembling icosahedral cage I53-40

Experimental procedure

実験手法	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-10-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979100
Spacegroup name	I 2 2 2
格子定数 [Å]	265.620, 279.810, 301.330
格子定数 [度]	90.00, 90.00, 90.00

精密化法

残基	199.257 - 3.699
R因子	0.2407
Rwork	0.240
R-free	0.24680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Rosetta design generated based on the PDB files 2b98 and 4e38 but with differences
結合長の平均二乗偏差(RMSD) [Å]	0.011
結合角の平均二乗偏差(RMSD) [度]	1.347
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX

Quality characteristics

	Overall	Inner shell	Outer shell
分解能 [Å] (低)	199.300	16.540	3.800
分解能 [Å] (高)	3.699	11.700	3.700
Rmerge_l_obs	0.168	0.041	0.844
独立反射数	118064
<I/σ(I)>	8.34	24.69	1.84
完全性 [%]	99.0	96.5	95.1
冗長性	4.2
CC(1/2)	0.992

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	100 mM sodium acetate pH 4.6, 0.4 M calcium chloride, 3.2% (v/v) isoproponal