6Y81

Fragment KCL_1088 in complex with MAP kinase p38-alpha

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-29
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9159
Spacegroup name	I 2 2 2
Unit cell lengths	80.818, 102.350, 104.261
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.870 - 1.540
R-factor	0.1958
Rwork	0.195
R-free	0.21570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sov
RMSD bond length	0.006
RMSD bond angle	0.822
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]	63.880	1.570
High resolution limit [Å]	1.540	1.540
Number of reflections	64102	3162
<I/σ(I)>	13.2	1.1
Completeness [%]	100.0
Redundancy	6.5
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