9D65

Nitrile hydratase BR52A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2022-10-10
Detector	MAR CCD 300 mm
Wavelength(s)	0.97856
Spacegroup name	P 32 2 1
Unit cell lengths	65.964, 65.964, 186.400
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.220 - 1.450
R-factor	0.2419
Rwork	0.240
R-free	0.27890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.820
Data reduction software	Adxv
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.21rc1_5156: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.220	3.925
High resolution limit [Å]	1.450	1.450
Rmerge	0.168	0.967
Number of reflections	84526	8359
<I/σ(I)>	8.8	2.1
Completeness [%]	99.4	100
Redundancy	10.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	1.2 M sodium citrate tribasic in 0.1 M HEPES at pH 7.5