1BS9

ACETYLXYLAN ESTERASE FROM P. PURPUROGENUM REFINED AT 1.10 ANGSTROMS

Experimental procedure

Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F2
Synchrotron site	CHESS
Beamline	F2
Temperature [K]	287
Detector technology	CCD
Collection date	1995-02
Detector	PRINCETON 2K
Spacegroup name	P 21 21 21
Unit cell lengths	34.886, 60.983, 72.425
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	99.000 - 1.100
R-factor	0.1279
R-free	0.18160
Structure solution method	SIRAS
RMSD bond length	0.013
RMSD bond angle	25.978 *
Data reduction software	DENZO
Phasing software	SHELX
Refinement software	SHELX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.000	1.140
High resolution limit [Å]	1.100	1.100
Rmerge	0.059	0.370
Total number of observations	149250 *
Number of reflections	44040
<I/σ(I)>	32	4
Completeness [%]	69.3	44.9 *
Redundancy	3.4	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5.3 *		Pangborn, W., (1996) Proteons Struct.Funct.Genet., 24, 523. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	4 (mg/ml)
2	1	drop	citrate	50 (mM)
3	1	drop	ammonium sulfate	13 (%sat)
4	1	reservoir	ammonium sulfate	33-37 (%sat)
5	1	reservoir	citrate	50 (mM)