1HYB

CRYSTAL STRUCTURE OF AN ACTIVE SITE MUTANT OF METHANOBACTERIUM THERMOAUTOTROPHICUM NICOTINAMIDE MONONUCLEOTIDE ADENYLYLTRANSFERASE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2000-11-28
Detector	ADSC QUANTUM 4
Wavelength(s)	1.000000
Spacegroup name	P 63 2 2
Unit cell lengths	89.778, 89.778, 108.946
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	14.960 - 2.000
R-factor	0.237
Rwork	0.237
R-free	0.28600
Structure solution method	isomorphous to native
Starting model (for MR)	pdb 1ej2
RMSD bond length	0.010
RMSD bond angle	22.100 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	30.000
High resolution limit [Å]	2.000	2.000
Rmerge	0.073	0.337
Number of reflections	17892
<I/σ(I)>	34	7
Completeness [%]	98.1	98.1
Redundancy	12	10

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	20 *	1.6 M LiSO4, 100 mM HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	reservoir		1.6 (M)
3	1	reservoir	HEPES	100 (mM)