8K16

KtrA bound with ATP and thallium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	80
Detector technology	CCD
Collection date	2022-05-22
Detector	RAYONIX MX300-HS
Wavelength(s)	1
Spacegroup name	I 4
Unit cell lengths	122.418, 122.418, 83.853
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.010 - 3.100
R-factor	0.2394
Rwork	0.237
R-free	0.26180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.498
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.010	3.160
High resolution limit [Å]	3.100	3.100
Rmeas	0.040
Rpim	0.010	0.123
Number of reflections	22017	1134
<I/σ(I)>	55.87	5.57
Completeness [%]	99.7
Redundancy	15.2
CC(1/2)		0.970

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293.15	100 mM HEPES-KOH pH 7.5, 3% PEG 6000, 2.5% 2-methyl-2,4-pentanediol, 5 mM Thallium(I) acetate