1IRE

Crystal Structure of Co-type nitrile hydratase from Pseudonocardia thermophila

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-6A
Synchrotron site	Photon Factory
Beamline	BL-6A
Temperature [K]	100
Detector technology	CCD
Collection date	2001-02-17
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0
Spacegroup name	P 32 2 1
Unit cell lengths	65.501, 65.501, 184.614
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 * - 1.800
R-factor	0.1786
Rwork	0.178
R-free	0.19100 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ahj
RMSD bond length	0.005
RMSD bond angle	22.400 *
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.030	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.090 *	0.331 *
Total number of observations	431214 *
Number of reflections	43623 *
<I/σ(I)>	5.9	2.2
Completeness [%]	99.8 *	100
Redundancy	9.9	9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	5 *	sodium citrate, HEPES-NaOH, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 278K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	8 (mg/ml)
2	1	reservoir	trisodium citrate	1.4 (M)
3	1	reservoir	HEPES-NaOH	0.1 (M)	pH7.5