9MJG

Crystal structure of HAT1 in complex with XS380871

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-11-08
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.97741
Spacegroup name	P 1
Unit cell lengths	78.889, 87.838, 118.029
Unit cell angles	84.38, 80.07, 76.76

Refinement procedure

Resolution	49.454 - 2.580
Rwork	0.235
R-free	0.27020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.266
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.620
High resolution limit [Å]	2.580	7.000	2.580
Rmerge	0.127	0.042	0.653
Rmeas	0.155	0.051	0.825
Rpim	0.088	0.028	0.495
Total number of observations	258595
Number of reflections	92226	4784	3706
<I/σ(I)>	5.7
Completeness [%]	96.0	99.8	76.5
Redundancy	2.8	3	2.3
CC(1/2)	0.984	0.996	0.602

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	25% w/v lithium sulfate, 0.2 M HEPES, pH 7.5