1MQ7

CRYSTAL STRUCTURE OF DUTPASE FROM MYCOBACTERIUM TUBERCULOSIS (RV2697C)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2002-06-23
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0
Spacegroup name	I 2 3
Unit cell lengths	98.823, 98.823, 98.823
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.250 - 1.950
R-factor	0.197
Rwork	0.197
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dud
RMSD bond length	0.020 *
RMSD bond angle	2.000 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	EPMR
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.250	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.078 *	0.393 *
Total number of observations	208809 *
Number of reflections	11592 *
<I/σ(I)>	62.7
Completeness [%]	97.1	100
Redundancy	18

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	8.5	298	PEG4000, EDTA, Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	60 (mg/ml)
2	1	reservoir	PEG4000	16 (%(w/v))
3	1	reservoir	EDTA	0.13 (mM)
4	1	reservoir	Tris-HCl	0.1 (M)	pH8.5