1PB3

Sites of binding and orientation in a four location model for protein stereospecificity.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	1999-01-01
Detector	ADSC QUANTUM 4
Wavelength(s)	1.000
Spacegroup name	P 43 21 2
Unit cell lengths	103.669, 103.669, 150.124
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 * - 1.700
R-factor	0.194
Rwork	0.194
R-free	0.21800 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.620 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	EPMR
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.068	0.500
Total number of observations	1751210 *
Number of reflections	90256 *
<I/σ(I)>	32	5.8
Completeness [%]	99.9 *	100
Redundancy	19

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.4 *	295	IDH, stored in metal-free final buffer, was diluted to 25, 30, 35 and 40 mg/ml using metal-free 2X buffer; (70mM Na2HPO4 , 18 mM citric acid, 200 mM NaCl, 0.4 mM DTT, pH 5.4). and was crystallized from hanging drops using 5 l each of these IDH solutions and 5 l each of 34, 36, 38, 40, 42, and 44 % (NH4)2SO4 solutions in crystallization buffer (35mM Na2HPO4 , 9 mM citric acid, 100 mM NaCl, 0.2 mM DTT at pH 5.4). , pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 22K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	40 (mg/ml)
2	1	reservoir		35 (mM)
3	1	reservoir	citric acid	9 (mM)
4	1	reservoir		100 (mM)
5	1	reservoir	dithiothreitol	0.2 (mM)	pH5.4