6YCU

Fragment KCL_K777 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	2018-01-29
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9159
Spacegroup name	I 2 2 2
Unit cell lengths	81.187, 102.082, 102.657
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.390 - 1.350
R-factor	0.232
Rwork	0.231
R-free	0.25260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y85
RMSD bond length	0.006
RMSD bond angle	0.849
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.390	1.370
High resolution limit [Å]	1.350	1.350
Number of reflections	93314	4571
<I/σ(I)>	13	1.5
Completeness [%]	99.8	99
Redundancy	6.4	5.8
CC(1/2)	1.000	0.400

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