1B3O

TERNARY COMPLEX OF HUMAN TYPE-II INOSINE MONOPHOSPHATE DEHYDROGENASE WITH 6-CL-IMP AND SELENAZOLE ADENINE DINUCLEOTIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	93
Detector technology	CCD
Collection date	1997-08
Detector	CORNELL
Spacegroup name	I 4
Unit cell lengths	142.260, 142.260, 174.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	100.000 - 2.900
R-factor	0.244 *
Rwork	0.244
R-free	0.27000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	CORE DOMAIN OF IMPDH MONOMER FROM HAMSTER IMPD/IMP/MPA COMPLEX STRUCTURE
RMSD bond length	0.012
RMSD bond angle	23.100 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR (3.853)
Refinement software	CNS (0.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	3.000
High resolution limit [Å]	2.900	2.900
Rmerge	0.095	0.338
Total number of observations	126775 *
Number of reflections	34001
<I/σ(I)>	10	3
Completeness [%]	86.4	56.2 *
Redundancy	3	1.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	8	4 *	SEE PRIMARY REFERENCE , pH 8.0

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5 (mg/ml)
2	1	reservoir	PEG6000	4-6 (%)
3	1	reservoir		1 (M)
4	1	reservoir	Tris	100 (mM)
5	1	reservoir	methylpyrollidinone	5 (%(v/v))
6	1	reservoir	beta-mercaptoethanol	24 (mM)