8H59

A fungal MAP kinase in complex with an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9792
Spacegroup name	P 32 2 1
Unit cell lengths	75.040, 75.040, 159.058
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.080 - 2.150
R-factor	0.1785
Rwork	0.177
R-free	0.20290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5z33
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.190
High resolution limit [Å]	2.150	5.830	2.150
Rmerge	0.142	0.096	0.914
Rmeas	0.146	0.099	0.937
Rpim	0.033	0.024	0.207
Total number of observations	563437
Number of reflections	29013	1607	1408
<I/σ(I)>	3.9
Completeness [%]	100.0	100	100
Redundancy	19.4	17.1	20.4
CC(1/2)		0.998	0.915

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	20%% (v/v) Tacsimate, pH 6.0, 0.05 M sodium cacodylate trihydrate, pH 6.5, and 1.0 mM Spermine