9DHM

Crystal structure of PIsnA complexed with an isonitrile product

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	133.334, 133.334, 109.631
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.630 - 3.210
R-factor	0.262
Rwork	0.256
R-free	0.31130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.445
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.790	50.000	3.540
High resolution limit [Å]	3.200	9.430	3.480
Rmerge	0.160	0.084	1.373
Rmeas	0.167	0.088	1.422
Rpim	0.044	0.024	0.366
Number of reflections	16782	775	661
<I/σ(I)>	3.8
Completeness [%]	100.0	100	100
Redundancy	14.2	12.5	14.9
CC(1/2)	0.994	0.996	0.765

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	50mM Sodium Phosphate, 0.1M TRIS pH 8.5, 40% PEG 200