1AA5

VANCOMYCIN

Experimental procedure

Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X8C
Synchrotron site	NSLS
Beamline	X8C
Temperature [K]	98
Detector technology	CCD
Collection date	1996-04
Detector	ADSC
Spacegroup name	P 43 21 2
Unit cell lengths	28.450, 28.450, 65.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	4.000 - 0.890
R-factor	0.124
Structure solution method	DIRECT METHODS
Data reduction software	MADNES
Data scaling software	XSCALE
Phasing software	SHELXL-93
Refinement software	SHELXL-93

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	0.950
High resolution limit [Å]	0.890	0.890
Rmerge	0.076 *	0.143 *
Number of reflections	17899
<I/σ(I)>	100	31.5
Completeness [%]	85.8	69.3
Redundancy	12.8	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	4.6	20 *	CRYSTALS WERE GROWN BY MIXING EQUAL VOLUMES OF A 25 MG/ML VANCOMYCIN SOLUTION AND 2.2 M NACL, 0.1 M SODIUM ACETATE, PH 4.6 (RESERVOIR BUFFER) AND THEN SUSPENDING THIS DROP OVER THE RESERVOIR. CRYSTALS WERE GROWN AT 293 K., VAPOR DIFFUSION - HANGING DROP

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	vancomycin hydrochloride	12.5 (mg/ml)
2	1	drop		1.1 (M)
3	1	drop	sodium acetate	0.05 (M)
4	1	reservoir		2.2 (M)
5	1	reservoir	sodium acetate	0.1 (M)