6Y4U

Crystal structure of p38 in complex with SR65

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	2016-01-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	66.019, 74.919, 77.799
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.970 - 1.860
R-factor	0.1924
Rwork	0.190
R-free	0.24110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lar
RMSD bond length	0.016
RMSD bond angle	1.652
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	77.799	77.799	1.960
High resolution limit [Å]	1.860	5.880	1.860
Rmerge		0.043	0.872
Rmeas	0.062	0.047	0.956
Rpim	0.025	0.020	0.387
Total number of observations	194008	6388	27409
Number of reflections	32347	1166	4598
<I/σ(I)>	14.6	34.3	2
Completeness [%]	97.9	99.5	96.9
Redundancy	6	5.5	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	277.15	17.5% PEG Smear Medium, 0.1M MES pH 6.2