3PAX

THE CATALYTIC FRAGMENT OF POLY(ADP-RIBOSE) POLYMERASE COMPLEXED WITH 3-METHOXYBENZAMIDE

Experimental procedure

Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X31
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X31
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	1995-10-18
Detector	MAR scanner 180 mm plate
Spacegroup name	P 21 21 21
Unit cell lengths	58.930, 64.310, 96.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 * - 2.400
R-factor	0.171
Rwork	0.171
Structure solution method	DIFFERENCE FOURIER
Starting model (for MR)	1pax
RMSD bond length	0.010
RMSD bond angle	1.500
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR (3.851)
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.800	2.420
High resolution limit [Å]	2.400	2.400
Rmerge	0.072	0.394
Total number of observations	56084 *
Number of reflections	15091
<I/σ(I)>	9.7	3.2
Completeness [%]	99.0 *	100
Redundancy	3.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8.5		PROTEIN WAS CRYSTALLIZED FROM 12% PEG 600, 6% ISOPROPANOL, 100 MM TRIS, PH 8.5, 5MM 3-METHOXYBENZAMIDE

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	7.5 (mg/ml)
2	1	drop	beta-octylglucoside	0.1 (%(w/v))
3	1	drop	Ap4A	5 (mM)
4	1	reservoir	PEG4000	17 (%(w/v))
5	1	reservoir	2-propanol	8 (%(v/v))
6	1	reservoir	Tris-HCl	70 (mM)