9HT1

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 21 21 21
Unit cell lengths	41.989, 79.035, 84.194
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.620 - 1.940
R-factor	0.17995
Rwork	0.178
R-free	0.22164
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.406
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	REFMAC (1.19.2-4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.620	2.009
High resolution limit [Å]	1.940	1.940
Rmerge	0.142	1.099
Rmeas	0.148	1.142
Rpim	0.041	0.309
Number of reflections	21437	2127
<I/σ(I)>	12.97
Completeness [%]	100.0	100
Redundancy	13.2	13.5
CC(1/2)	0.998	0.778

Crystallization Conditions

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