4OB2

Crystal Structure of Nitrile Hydratase from Pseudonocardia thermophila bound to Butaneboronic Acid via Crystal Soaking

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-12-15
Detector	MAR scanner 300 mm plate
Wavelength(s)	1
Spacegroup name	P 32 2 1
Unit cell lengths	65.601, 65.601, 185.658
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.944 - 1.520
R-factor	0.1534
Rwork	0.152
R-free	0.18280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.142
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	PHENIX ((phenix.refine: 1.8.3_1479))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	1.600	1.550
High resolution limit [Å]	1.520	1.570	1.520
Rmerge	0.054	0.621	0.824
Number of reflections	72603
<I/σ(I)>	16.3	2.2	1.5
Completeness [%]	99.7	99.3	99.2
Redundancy	4.5	4.4	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7.5	276	1.4 M sodium citrate tribasic, 0.1 M HEPES, 20 mM Phenyl Boronic Acid, pH 7.5, EVAPORATION, temperature 276K