1MPL

CRYSTAL STRUCTURE OF PHOSPHONATE-INHIBITED D-ALA-D-ALA PEPTIDASE REVEALS AN ANALOG OF A TETRAHEDRAL TRANSITION STATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12B
Synchrotron site	NSLS
Beamline	X12B
Temperature [K]	100
Detector technology	CCD
Collection date	2001-03-16
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9999
Spacegroup name	P 21 21 21
Unit cell lengths	50.900, 66.760, 100.011
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	9999.000 * - 1.120
R-factor	0.1128
Rwork	0.114
R-free	0.13900 *
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3pte
RMSD bond length	0.015
RMSD bond angle	2.500 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.160
High resolution limit [Å]	1.120	1.120
Rmerge	0.041	0.208
Total number of observations	701505 *
Number of reflections	127013
<I/σ(I)>	27.2	3
Completeness [%]	96.6	75.1
Redundancy	5.5	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	298	PEG 8000, SODIUM PHOSPHATE, pH 6.80, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	enzyme	20 (mg/ml)
2	1	drop	PEG8000	15 (%)
3	1	drop	sodium phosphate	50 (mM)	pH6.8
4	1	reservoir	PEG8000	20 (%)
5	1	reservoir	sodium phosphate	50 (mM)