1Q0N

CRYSTAL STRUCTURE OF A TERNARY COMPLEX OF 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE FROM E. COLI WITH MGAMPCPP AND 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN AT 1.25 ANGSTROM RESOLUTION

Replaces:  1EQO

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X9B
Synchrotron site	NSLS
Beamline	X9B
Temperature [K]	100
Detector technology	CCD
Collection date	1999-07-23
Detector	ADSC QUANTUM 4
Wavelength(s)	0.92000
Spacegroup name	C 1 2 1
Unit cell lengths	73.591, 37.743, 57.909
Unit cell angles	90.00, 116.94, 90.00

Refinement procedure

Resolution	30.000 - 1.250
R-factor	0.096
Rwork	0.101
R-free	0.13100 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hka
RMSD bond length	0.015
RMSD bond angle	0.031
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.290
High resolution limit [Å]	1.250	1.250
Rmerge	0.069	0.433
Total number of observations	131959 *
Number of reflections	38972
<I/σ(I)>	15.8	2.156
Completeness [%]	99.2	97.1
Redundancy	3.4	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8 *	292	PEG4000, MAGNESIUM CHLORIDE, ACETATE, GLYCEROL, pH 4.60, VAPOR DIFFUSION, HANGING DROP, temperature 292.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	HPPK	9 (mg/ml)
2	1	drop	HP	25 (mM)
3	1	drop	AMPCPP	15 (mM)
4	1	drop		50 (mM)
5	1	drop	Tris-HCl	10 (mM)	pH8.0
6	1	reservoir	PEG4000	30 (%(w/v))
7	1	reservoir	ammonium acetate	0.2 (M)
8	1	reservoir	sodium acetate	0.1 (M)	pH4.6
9	1	reservoir	glycerol	2 (%(v/v))