1C0Q

COMPLEX OF VANCOMYCIN WITH 2-ACETOXY-D-PROPANOIC ACID

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12B
Synchrotron site	NSLS
Beamline	X12B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1997-05-05
Detector	MAR scanner 300 mm plate
Spacegroup name	P 43 21 2
Unit cell lengths	28.400, 28.400, 65.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.000
R-factor	0.119
Rwork	0.119
R-free	0.13900
RMSD bond length	0.019
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	SHELXL

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.040
High resolution limit [Å]	1.000	1.000
Rmerge	0.054	0.055
Total number of observations	178175 *
Number of reflections	13845
<I/σ(I)>	34.7
Completeness [%]	92.0	65
Redundancy	11.8	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	291	Sodium chloride, 2-acetoxy-D-propanoic acid, pH 4.6, vapor diffusion/hanging drop, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	30 (mg/ml)
2	1	reservoir	ligand	100 (mM)
3	1	reservoir		2.0-2.4 (M)