6Y82

Fragment KCL_804 in complex with MAP kinase p38-alpha

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	I 2 2 2
Unit cell lengths	80.918, 102.289, 102.944
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.980 - 1.440
R-factor	0.217
Rwork	0.216
R-free	0.24330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sov
RMSD bond length	0.006
RMSD bond angle	0.876
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.620	1.460
High resolution limit [Å]	1.440	1.440
Number of reflections	74917	3677
<I/σ(I)>	9.1	0.9
Completeness [%]	96.9	96.4
Redundancy	3.2	3.1
CC(1/2)	1.000	0.600

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	15% PEG400, 5% PEG550-MME, 0.1M CALCIUM ACETATE, 0.1M MES PH6.0