1OB6

Cephaibol B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER M06XCE
Temperature [K]	100
Detector technology	CCD
Collection date	2002-05-15
Detector	BRUKER SMART 6000
Spacegroup name	P 1 21 1
Unit cell lengths	32.146, 9.126, 37.982
Unit cell angles	90.00, 111.36, 90.00

Refinement procedure

Resolution	35.370 * - 0.890
R-factor	0.0744
R-free	0.07930
Structure solution method	DIRECT METHODS
RMSD bond length	0.021
RMSD bond angle	0.040
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]	35.400	1.000
High resolution limit [Å]	0.890	0.890
Rmerge	0.044	0.079
Total number of observations	73436 *
Number of reflections	16045
<I/σ(I)>	23.29	10.37
Completeness [%]	97.0	90
Redundancy	4.44	2.16

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	4.6		0.1 M NAAC/HAC PH=4.6, 32% 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 (%)