9HT2

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	2022-09-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.977020
Spacegroup name	P 1 21 1
Unit cell lengths	30.353, 39.553, 55.861
Unit cell angles	90.00, 105.49, 90.00

Refinement procedure

Resolution	26.930 - 1.420
R-factor	0.1725
Rwork	0.172
R-free	0.18634
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.259
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.19.2.4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.930	1.471
High resolution limit [Å]	1.420	1.420
Rmerge	0.076	0.648
Rmeas	0.082	0.700
Rpim	0.031	0.262
Number of reflections	23321	2271
<I/σ(I)>	13.07	2.6
Completeness [%]	95.9	93.4
Redundancy	7.1	7
CC(1/2)	0.998	0.838

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	283.15	Morpheus 0.09 M Halogens, 0.1M Buffer system 3 pH 8.5 50% v/v precipitant mix 1