1PWY

CRYSTAL STRUCTURE OF HUMAN PNP COMPLEXED WITH ACYCLOVIR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE D03B-MX1
Synchrotron site	LNLS
Beamline	D03B-MX1
Temperature [K]	104
Detector technology	CCD
Collection date	2003-04-16
Detector	MARRESEARCH
Wavelength(s)	1.431
Spacegroup name	H 3 2
Unit cell lengths	139.060, 139.060, 160.570
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	7.000 - 2.800
R-factor	0.215
Rwork	0.215
R-free	0.30100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m73
RMSD bond length	0.013
RMSD bond angle	25.696 *
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.381	2.950
High resolution limit [Å]	2.800	2.800
Rmerge		0.376 *
Total number of observations	34461 *
Number of reflections	13520 *
<I/σ(I)>	7.5	1.3
Completeness [%]	91.4	96.4
Redundancy	5.5	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1 *	25 *	17.5% AMMONIUM SULFATE, pH 5.30, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	13 (mg/ml)
2	1	drop	potassium phosphate	10 (mM)	pH7.1
3	1	drop	acyclovir	0.6 (mM)
4	1	reservoir	ammonium sulfate	17 (%sat)
5	1	reservoir	citrate	0.05 (M)	pH5.3