9AYE

FIS1 T34D Covalent inhibitor complex

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979460
Spacegroup name	P 21 21 21
Unit cell lengths	43.170, 51.790, 59.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.040 - 1.900
R-factor	0.2126
Rwork	0.210
R-free	0.25380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.032
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.040	35.040	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.079	0.054	1.694
Rmeas	0.083	0.059	1.767
Number of reflections	11085	149	802
<I/σ(I)>	14.78
Completeness [%]	100.0
Redundancy	11.7
CC(1/2)	0.997	0.997	0.692

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	0.001 M Zinc Sulfate, 0.05M HEPES (pH 7.8), 28% PEG 600