5HNI

CRYSTAL STRUCTURE OF CMET WT with compound 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2006-09-22
Detector	ADSC QUANTUM 315
Wavelength(s)	0.933
Spacegroup name	P 1
Unit cell lengths	42.853, 47.061, 81.985
Unit cell angles	76.96, 76.96, 90.00

Refinement procedure

Resolution	77.700 - 1.710
Rwork	0.227
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	CNX

Data quality characteristics

	Overall
Low resolution limit [Å]	77.760
High resolution limit [Å]	1.710
Rmerge	0.079
Number of reflections	50994
<I/σ(I)>	9.9
Completeness [%]	77.1
Redundancy	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	Hepes 100mM, isopropanol 11%, PEG5000 MME 6%