9DHN

Crystal structure of PIsnA complexed with an imine intermediate

This is a non-PDB format compatible entry.

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	2021-04-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	133.734, 133.734, 109.075
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.810 - 2.940
R-factor	0.2396
Rwork	0.238
R-free	0.25890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.494
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]	59.810	50.000	3.260
High resolution limit [Å]	2.940	8.670	3.200
Rmerge	0.146	0.050	1.441
Rmeas	0.151	0.052	1.491
Rpim	0.040	0.014	0.383
Number of reflections	21617	961	836
<I/σ(I)>	3.9
Completeness [%]	100.0	100	100
Redundancy	14.3	12.5	15.1
CC(1/2)	0.996	0.999	0.769

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