1OB4

Cephaibol A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER M06XCE
Temperature [K]	100
Detector technology	CCD
Collection date	2002-02-15
Detector	BRUKER SMART 6000
Spacegroup name	P 21 21 2
Unit cell lengths	30.534, 37.787, 9.115
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.790 * - 0.950
R-factor	0.0858
R-free	0.11200
Structure solution method	DIRECT METHODS
RMSD bond length	0.017
RMSD bond angle	0.035
Data reduction software	SAINT
Data scaling software	SADABS
Phasing software	SHELXD
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.800	1.050
High resolution limit [Å]	0.950	0.950
Rmerge	0.043	0.116
Total number of observations	67303 *
Number of reflections	7025
<I/σ(I)>	29.21	10.67
Completeness [%]	98.6	96.6
Redundancy	9.45	4.66

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	4.6		0.1 M NAAC/HAC PH=4.6, 34% ETOH, pH 4.60

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	cephaibol	5 (mg/ml)
2	1	reservoir	NaAc/HAc	0.1 (M)	pH4.2-4.8
3	1	reservoir	ethanol	30-38 (%)