4PAX

THE CATALYTIC FRAGMENT OF POLY(ADP-RIBOSE) POLYMERASE COMPLEXED WITH 8-HYDROXY-2-METHYL-3-HYDRO-QUINAZOLIN-4-ONE

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	1996-11
Detector	MAR scanner 180 mm plate
Spacegroup name	P 21 21 21
Unit cell lengths	59.160, 64.550, 96.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.100 - 2.800
R-factor	0.167
Rwork	0.167
Structure solution method	DIFFERENCE FOURIER
Starting model (for MR)	1pax
RMSD bond length	0.010
RMSD bond angle	23.600 *
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]	15.100	2.890
High resolution limit [Å]	2.800	2.800
Rmerge	0.075	0.268
Total number of observations	40520 *
Number of reflections	9296
<I/σ(I)>	10.5	7.7
Completeness [%]	100.0	100
Redundancy	4.4	4.4

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, 10 MM NU1025

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)