9JN4

Crystal structure of KtzT-C197A in complex with HEME

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	2023-07-01
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	90.817, 101.256, 111.066
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.690 - 1.810
R-factor	0.21548
Rwork	0.213
R-free	0.25272
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.787
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	1.870
High resolution limit [Å]	1.810	3.900	1.810
Rmerge	0.073	0.050	0.419
Rmeas	0.083	0.057	0.495
Rpim	0.039	0.027	0.258
Total number of observations	383395
Number of reflections	91871	9542	8810
<I/σ(I)>	9.5
Completeness [%]	98.5	97.9	95.7
Redundancy	4.2	4.2	3.4
CC(1/2)	0.998	0.997	0.930

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