1AI3

ORBITAL STEERING IN THE CATALYTIC POWER OF ENZYMES: SMALL STRUCTURAL CHANGES WITH LARGE CATALYTIC CONSEQUENCES

Experimental procedure

Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	IMAGE PLATE AREA DETECTOR
Collection date	1996-07
Detector	MARRESEARCH
Spacegroup name	P 43 21 2
Unit cell lengths	102.400, 102.400, 150.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.900
R-factor	0.188
Rwork	0.188
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1iso
RMSD bond length	0.015
RMSD bond angle	24.500 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR (3.8)
Refinement software	X-PLOR (3.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.000
High resolution limit [Å]	1.900	1.900
Rmerge	0.060	0.180
Total number of observations	198342 *
Number of reflections	62143
<I/σ(I)>	12.8	4.2
Completeness [%]	97.2	94
Redundancy	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	5.4 *		Hurley, J.H., (1989) Proc. Natl. Acad. Sci. U.S.A., 86, 8635. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	protein	28 (mg/ml)
2	1	1	ammonium sulfate	34 (%sat)
3	1	1		100 (mM)
4	1	1		35 (mM)
5	1	1	citric acid	9 (mM)
6	1	1	dithiothreitol	0.2 (mM)