9KSB

Crystal structure of X163

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	193.15
Detector technology	PIXEL
Collection date	2024-10-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97861
Spacegroup name	P 1 21 1
Unit cell lengths	67.971, 77.849, 74.347
Unit cell angles	90.00, 96.32, 90.00

Refinement procedure

Resolution	73.900 - 3.000
R-factor	0.2389
Rwork	0.234
R-free	0.27880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dy7
RMSD bond length	0.005
RMSD bond angle	0.748
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	73.900	3.070
High resolution limit [Å]	2.910	2.910
Rmerge	0.227	0.844
Rmeas	0.249	0.915
Rpim	0.101	0.350
Total number of observations	99409	16789
Number of reflections	29048	2490
<I/σ(I)>	8.2	2.3
Completeness [%]	96.8
Redundancy	6	6.7
CC(1/2)	0.990	0.893

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	20%PEG8000, 0.1M pH 7.5 HEPES