9JN5

Crystal structure of KtzT-C197A in complex with HEME and substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-30
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	90.688, 101.088, 110.977
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.950 - 2.000
R-factor	0.24315
Rwork	0.240
R-free	0.30242
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.659
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	2.080
High resolution limit [Å]	2.000	4.320	2.010
Rmerge	0.113	0.064	0.577
Rmeas	0.125	0.071	0.655
Rpim	0.054	0.032	0.303
Number of reflections	67091	6960	6509
<I/σ(I)>	7.4
Completeness [%]	97.6	96.4	96.1
Redundancy	5.4	5.2	4.4
CC(1/2)	0.998	0.996	0.895

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	298	0.1 M ammonium acetate, 0.1 M Tris pH 8.0, 1.0 M sodium citrate