9DH4

Crystal structure of PIsnA complexed with L-Tyrosine

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
Spacegroup name	P 41 21 2
Unit cell lengths	133.452, 133.452, 110.283
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.680 - 3.300
R-factor	0.2552
Rwork	0.252
R-free	0.28730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.580
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	3.560
High resolution limit [Å]	3.300	9.480	3.500
Rmerge	0.166	0.055	1.448
Rmeas	0.172	0.057	1.500
Rpim	0.045	0.016	0.387
Number of reflections	15407	756	629
<I/σ(I)>	3.3
Completeness [%]	100.0	100	100
Redundancy	14.2	12.4	14.8
CC(1/2)	1.000	0.998	0.751

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	50mM Sodium Phosphate, 0.1M TRIS pH 8.5, 40% PEG200