1I53

RE(I)-TRICARBONYL DIIMINE (Q107H)) AZURIN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-06-29
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	35.000, 42.870, 48.510
Unit cell angles	80.52, 77.69, 66.97

Refinement procedure

Resolution	24.560 - 1.800
R-factor	0.238
Rwork	0.238
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bex
RMSD bond length	0.008
RMSD bond angle	1.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	EPMR
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.890
High resolution limit [Å]	1.800	1.800
Rmerge	0.061	0.112
Number of reflections	20201 *
<I/σ(I)>	20.4
Completeness [%]	86.0	83
Redundancy	2.2	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7.5 *	295	CuCl2, Imidazole, LiNo3, PEG 8K, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	26 (mg/ml)
2	1	drop	HEPES	25 (mM)
3	1	reservoir	PEG8000	20 (%)
4	1	reservoir	imidazol	100 (mM)