1OB7

Cephaibol C

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 21 21 21
Unit cell lengths	9.002, 28.619, 41.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.620 - 0.890
R-factor	0.0716
R-free	0.07700
Structure solution method	DIRECT METHODS
RMSD bond length	0.018
RMSD bond angle	0.028
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]	28.620	1.000
High resolution limit [Å]	0.890	0.890
Rmerge	0.031	0.035
Total number of observations	76788 *
Number of reflections	8776
<I/σ(I)>	50.44	26.51
Completeness [%]	99.3	97.6
Redundancy	8.69	4.36

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	4.6		0.1 M NAAC/HAC PH=4.60, 38% ETOH

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 (%)