6IRL

Crystal structure of 8-mer peptide from avian influenza H5N1 virus in complex with BF2*1501

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2010-01-08
Detector	Nonius Kappa CCD
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	47.103, 75.009, 101.896
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.176 - 2.100
R-factor	0.188
Rwork	0.186
R-free	0.21710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e0r
RMSD bond length	0.014
RMSD bond angle	1.234
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.5_2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.112	0.343
Number of reflections		165438
<I/σ(I)>	20.072	6.477
Completeness [%]	99.9	100
Redundancy	7.6	7.6
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298.15	0.1M BIS-TRIS pH6.5, 0.2M Sodium chloride, 1.5M Ammonium sulfate