1H84

COVALENT ADDUCT BETWEEN POLYAMINE OXIDASE AND N1ethylN11((cycloheptyl)methyl)4,8diazaundecane at pH 4.6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	100
Detector technology	CCD
Detector	MARRESEARCH
Spacegroup name	P 65 2 2
Unit cell lengths	184.040, 184.040, 280.800
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.000
R-factor	0.189
Rwork	0.189
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1b37
RMSD bond length	0.009
RMSD bond angle	2.100
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CCP4
Refinement software	TNT (5D)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.100
High resolution limit [Å]	2.000	2.000
Rmerge	0.070	0.214
Total number of observations	617266 *
Number of reflections	172552
Completeness [%]	93.5	90.8
Redundancy	3.2	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6 *	20 *	pH 4.60

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	enzyme	4 (mg/ml)
2	1	drop		300 (mM)
3	1	drop	sodium phosphate	50 (mM)
4	1	reservoir	ammonium sulfate	42-50 (%sat)
5	1	reservoir	sodium acetate	100 (mM)