1RU2

CRYSTAL STRUCTURE OF A TERNARY COMPLEX OF E.COLI HPPK(V83G/DEL84-89) WITH MGAMPCPP AND 6-HYDROXYMETHYLPTERIN AT 1.48 ANGSTROM RESOLUTION (ORTHORHOMBIC FORM)

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	2001-07-02
Detector	ADSC QUANTUM 4
Wavelength(s)	1.00928
Spacegroup name	P 21 21 2
Unit cell lengths	51.609, 63.156, 36.201
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.480
R-factor	0.158
Rwork	0.164
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ID 1Q0N
RMSD bond length	0.009
RMSD bond angle	0.029
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	1.530
High resolution limit [Å]	1.480	1.480
Rmerge	0.132	0.599
Total number of observations	152250 *
Number of reflections	20535
<I/σ(I)>	14.6166	1.884
Completeness [%]	99.8	99.9
Redundancy	7.414	6.31

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	protein	9 (mg/ml)
2	1	drop	HP	15 (mM)
3	1	drop		50 (mM)
4	1	drop	Tris-HCl	0.1 (M)	pH8.
5	1	reservoir	PEG4000	30 (%(w/v))
6	1	reservoir	ammonium acetate	0.2 (M)
7	1	reservoir	glycerol	1 (%(v/v))
8	1	reservoir	sodium acetate	0.1 (M)	pH4.6