9HT0

A novel bottom-up approach to find lead-compounds in billion-sized libraries

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	120
Detector technology	PIXEL
Collection date	2021-12-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976260
Spacegroup name	P 21 21 21
Unit cell lengths	36.100, 44.587, 78.907
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.850 - 1.330
R-factor	0.18759
Rwork	0.187
R-free	0.20806
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.999
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (19.2.4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.850	1.378
High resolution limit [Å]	1.330	1.330
Rmerge	0.061	0.804
Rmeas	0.063	0.837
Rpim	0.018	0.229
Number of reflections	29986	2939
<I/σ(I)>	18.97	2.62
Completeness [%]	99.9	99.46
Redundancy	12.7	12.9
CC(1/2)	0.999	0.913

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292.15	Morpheus 0.09M Halogens, 0.1M Buffer System 2 pH6.5, 50% v/v Precipitant Mix 2