1A26

THE CATALYTIC FRAGMENT OF POLY(ADP-RIBOSE) POLYMERASE COMPLEXED WITH CARBA-NAD

Experimental procedure

Source type	ROTATING ANODE
Source details	SIEMENS
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	1996-07-24
Detector	SIEMENS
Spacegroup name	P 21 21 21
Unit cell lengths	59.040, 64.440, 96.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.600 - 2.250
R-factor	0.168
Rwork	0.168
R-free	0.23600
Structure solution method	DIFFERENCE FOURIER
Starting model (for MR)	1PAW
RMSD bond length	0.012 *
RMSD bond angle	1.600 *
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.000	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.043	0.187
Total number of observations	79881 *
Number of reflections	16703	1089 *
<I/σ(I)>	14.4	4
Completeness [%]	92.5	63 *
Redundancy	4.8	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8.5	20 *	Jung, S., (1994) J.Mol.Biol., 244, 114. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	beta-OG	0.05 (%(w/v))
2	1	drop	protein	3.75 (mg/ml)
3	1	drop	Ap4A	2.5 (mM)
4	1	drop	PEG4000	8.5 (%(w/v))
5	1	drop	2-propanol	4 (%(v/v))
6	1	drop	Tris-HCl	35 (mM)
7	1	reservoir	PEG4000	17 (%(w/v))
8	1	reservoir	2-propanol	8 (%(v/v))
9	1	reservoir	Tris-HCl	70 (mM)