12EZ

A.fulgidus RioK1 bound to small molecule KPSH02

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-15
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920092
Spacegroup name	P 1 21 1
Unit cell lengths	53.339, 75.240, 60.949
Unit cell angles	90.00, 90.23, 90.00

Refinement procedure

Resolution	40.060 - 1.760
R-factor	0.2095
Rwork	0.207
R-free	0.26080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.340
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.900	1.935
High resolution limit [Å]	1.760	1.760
Rmerge	0.155	0.982
Rmeas	0.196	1.199
Rpim	0.119	0.682
Number of reflections	29191	1461
<I/σ(I)>	5.7	1.5
Completeness [%]	93.1	57.3
Redundancy	4.9
CC(1/2)	0.988	0.576

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.06 M divalent cations (MgCl2/CaCl2), 0.1 M Buffer system 1 (Imidazole and MES monohydrate), pH 6.5, and 30% (v/v) Precipitant mix 1 (40% v/v PEG 500 MME, 20% w/v PEG 20000