1RU1

CRYSTAL STRUCTURE OF A TERNARY COMPLEX OF E. COLI HPPK(V83G/DEL84-89) WITH MGAMPCPP AND 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN AT 1.40 ANGSTROM RESOLUTION (MONOCLINIC 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	2000-10-01
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97793
Spacegroup name	P 1 21 1
Unit cell lengths	52.797, 68.752, 36.491
Unit cell angles	90.00, 90.50, 90.00

Refinement procedure

Resolution	30.000 - 1.400
R-factor	0.1303
Rwork	0.135
R-free	0.19700 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ID 1Q0N
RMSD bond length	0.010
RMSD bond angle	0.030
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	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.061	0.541
Total number of observations	133032 *
Number of reflections	49585
<I/σ(I)>	13.9738	1.9363
Completeness [%]	93.9	89
Redundancy	2.683	2.521

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8 *	292	PEG4000, MAGNESIUM CHLORIDE, ACETATE, GLYCEROL, pH 4.6, 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