1HVB

CRYSTAL STRUCTURE OF STREPTOMYCES R61 DD-PEPTIDASE COMPLEXED WITH A NOVEL CEPHALOSPORIN ANALOG OF CELL WALL PEPTIDOGLYCAN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Collection date	2000-01-29
Detector	BRANDEIS - B4
Wavelength(s)	0.9790
Spacegroup name	P 21 21 21
Unit cell lengths	50.778, 66.664, 100.928
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.170
R-factor	0.1141
Rwork	0.113
R-free	0.15280
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3pte
RMSD bond length	0.014
RMSD bond angle	0.030
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]	20.000	1.210
High resolution limit [Å]	1.170	1.170
Rmerge	0.040	0.162
Total number of observations	2330719 *
Number of reflections	111370
<I/σ(I)>	25	4.6
Completeness [%]	95.9	73 *
Redundancy	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	6.8	298	Kuzin, A.P., (1995) Biochemistry, 34, 9532. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	PEG8000	20 (%(w/v))
2	1	1	phosphate	50 (mM)