6Y80

Fragment KCL_916 in complex with MAP kinase p38-alpha

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-24
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91587
Spacegroup name	I 2 2 2
Unit cell lengths	80.940, 102.344, 103.348
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.720 - 1.240
R-factor	0.211
Rwork	0.210
R-free	0.22540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sov
RMSD bond length	0.005
RMSD bond angle	0.808
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]	63.720	1.270
High resolution limit [Å]	1.240	1.240
Number of reflections	121002	8854
<I/σ(I)>	14.7	1.5
Completeness [%]	100.0	99.9
Redundancy	14.7	6.5
CC(1/2)	1.000	0.575

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