7TCL

Crystal structure of P.IsnB complexed with tyrosine isonitrile

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	PIXEL
Collection date	2021-03-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.03314
Spacegroup name	P 21 21 21
Unit cell lengths	49.868, 58.375, 102.589
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.850 - 1.970
R-factor	0.1845
Rwork	0.182
R-free	0.21240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ylm
RMSD bond length	0.007
RMSD bond angle	0.815
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.18rc3_3805)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.010
High resolution limit [Å]	1.970	5.370	1.980
Rmerge	0.114	0.062	0.713
Rmeas	0.124	0.067	0.795
Rpim	0.048	0.026	0.345
Number of reflections	21617	1192	1054
<I/σ(I)>	4.5
Completeness [%]	99.4	98.1	99.5
Redundancy	6.3	6	5
CC(1/2)		0.996	0.702

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1M MES pH 6.5, 0.2M Ammonium Sulfate, 30% PEG 5000 MME