6Q77

Structure of Fucosylated D-antimicrobial peptide SB12 in complex with the Fucose-binding lectin PA-IIL at 2.002 Angstrom resolution

Experimental procedure

実験手法	MAD
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	80
Detector technology	PIXEL
Collection date	2016-08-20
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.036790
Spacegroup name	P 42 2 2
格子定数 [Å]	51.518, 51.518, 97.905
格子定数 [度]	90.00, 90.00, 90.00

精密化法

残基	48.952 - 2.002
R因子	0.2206
Rwork	0.218
R-free	0.26720
Structure solution method	MOLECULAR REPLACEMENT
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]	0.937
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX

Quality characteristics

	Overall	Inner shell	Outer shell
分解能 [Å] (低)	48.952	48.952	2.110
分解能 [Å] (高)	2.002	6.330	2.000
Rmerge_l_obs		0.018	0.808
Rmeas	0.054	0.020	0.878
Rpim	0.021	0.008	0.337
Total number of observations	59614	1997	8731
独立反射数	9462	368	1323
<I/σ(I)>	19.1	68.6	2.2
完全性 [%]	99.9	99.2	99.8
冗長性	6.3	5.4	6.6

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.2 M Sodium acetate trihydrate, 0.1 M Sodium cacodylate trihydrate pH 6.5, 30% w/v Polyethylene glycol 8,000