1FVM

Complex of vancomycin with DI-acetyl-LYS-D-ALA-D-ALA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-6A
Synchrotron site	Photon Factory
Beamline	BL-6A
Temperature [K]	120
Detector technology	CCD
Collection date	2000-06-24
Detector	ADSC QUAMTUM 4R
Spacegroup name	P 21 21 21
Unit cell lengths	35.637, 36.425, 65.728
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	5.000 - 1.800
R-factor	0.144
Rwork	0.144
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aa5
RMSD bond length	0.009
RMSD bond angle	1.050
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	AMoRE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.500	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.046	0.072
Number of reflections	8400
<I/σ(I)>	11.7	8.5
Completeness [%]	100.0	99.9
Redundancy	6.8	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.5		CRYSTALS WERE PREPARED AT 293K FROM A SOLUTION CONTAINING 6.6 MM VANCOMYCIN, 6.6 MM DI- ACETYL-LYS -D-ALA-D-ALA, 3.3 % (V/V) ETHANOL, AND 0.66 M TRIS BUFFER PH 8.5, BY EQUILIBRATING THE SOLUTION AGAINST A RESERVOIR SOLUTION CONTAINING 10 % (V/V) ETHANOL AND 0.2 M TRIS BUFFER PH 8.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293.0K