6Y4W

Crystal structure of p38 in complex with SR69

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	66.059, 74.980, 77.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.960 - 1.860
R-factor	0.1904
Rwork	0.188
R-free	0.23280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lar
RMSD bond length	0.016
RMSD bond angle	1.660
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]	77.710	77.710	1.960
High resolution limit [Å]	1.860	5.880	1.860
Rmerge		0.041	0.867
Rmeas	0.061	0.046	0.951
Rpim	0.025	0.019	0.385
Total number of observations	199656	6492	28457
Number of reflections	33145	1178	4770
<I/σ(I)>	15	37.6	2.1
Completeness [%]	100.0	99.9	100
Redundancy	6	5.5	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277.15	25% PEG Smear Broad, 0.1M MES pH 6.0