9AV7

Crystal structure of CMGC family protein kinase from Trichomonas vaginalis (AMP-PNP)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-02-19
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 21 21 2
Unit cell lengths	87.554, 108.124, 41.554
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.060 - 2.100
R-factor	0.2017
Rwork	0.199
R-free	0.24590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.010
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((dev_5250: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	108.120	2.150
High resolution limit [Å]	2.100	2.100
Rmerge	0.115	1.314
Rmeas	0.122	1.381
Rpim	0.039	0.416
Total number of observations	235482	17827
Number of reflections	23781	1713
<I/σ(I)>	9.9	1.9
Completeness [%]	99.9
Redundancy	9.9	10.4
CC(1/2)	0.995	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	291	JCSG+ B7: 0.10 M Sodium acetate, pH 4.6, 8.0% (w/v) PEG 4000, TrvaA.01010.a.B1.PW39249 at 16.4 mg/mL. 2mM AMP-PNP and 2mM MgCl2 added prior to crystallization. No Mg bound. plate 13860 well B7 drop 2. Puck: PSL-0807, Cryo: 25% PEG 200 + 75% crystallant.