1HQ2

CRYSTAL STRUCTURE OF A TERNARY COMPLEX OF E.COLI HPPK(R82A) WITH MGAMPCPP AND 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN AT 1.25 ANGSTROM RESOLUTION

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	2000-11-12
Detector	ADSC QUANTUM 4
Wavelength(s)	0.96394
Spacegroup name	C 1 2 1
Unit cell lengths	73.372, 37.843, 58.018
Unit cell angles	90.00, 117.18, 90.00

Refinement procedure

Resolution	30.000 - 1.250
R-factor	0.0968
Rwork	0.107
R-free	0.17200 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1EQO
RMSD bond length	0.011
RMSD bond angle	0.027
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	0.092	0.571
Total number of observations	126338 *
Number of reflections	39345
<I/σ(I)>	12.2875	1.678
Completeness [%]	99.3 *	99
Redundancy	3.211	3.079

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8 *	18-20 *	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	AMPCPP	25 (mM)
3	1	drop	HP	15 (mM)
4	1	drop		50 (mM)
5	1	drop	Tris-HCl	10 (mM)	pH8.0
6	1	reservoir	PEG4000	25 (%(w/v))
7	1	reservoir	ammonium acetate	170 (mM)
8	1	reservoir	glycerol	10 (%(v/v))
9	1	reservoir	sodium acetate	100 (mM)	pH4.6