1LRT

CRYSTAL STRUCTURE OF TERNARY COMPLEX OF TRITRICHOMONAS FOETUS INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE: STRUCTURAL CHARACTERIZATION OF NAD+ SITE IN MICROBIAL ENZYME

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	2001-03-05
Detector	ADSC QUANTUM 4
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	96.144, 112.369, 161.997
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 * - 2.200
R-factor	0.218
Rwork	0.212
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ak5
RMSD bond length	0.006
RMSD bond angle	1.270 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.089	0.398
Total number of observations	356029 *
Number of reflections	87015 *
<I/σ(I)>	12.2	3.4
Completeness [%]	96.8 *	91.3
Redundancy	4.1	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5 *	298	PEG 10,000, MES, glycerol, potassium chloride, beta-octylglucoside, pH 6.25, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	2 (mg/ml)
10	1	reservoir	glycerol	20 (%)
11	1	reservoir	beta-octylglucoside	2 (%(w/v))
12	1	reservoir	dithiothreitol	1 (mM)
2	1	drop	Tris-HCl	50 (mM)	pH7.5
3	1	drop	glycerol	5 (%)
4	1	drop	IMP	40 (mM)
5	1	drop	beta-methylene-TAD	3.5 (mM)
6	1	drop	dithiothreitol	1 (mM)
7	1	reservoir	PEG10000	10 (%)
8	1	reservoir	MES	100 (mM)	pH6.25
9	1	reservoir		120 (mM)