6Y4V

Crystal structure of p38 in complex with SR68

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	65.779, 74.880, 77.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.910 - 1.750
R-factor	0.1912
Rwork	0.190
R-free	0.22160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lar
RMSD bond length	0.016
RMSD bond angle	1.643
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]	65.779	65.779	1.840
High resolution limit [Å]	1.750	5.530	1.750
Rmerge		0.060	0.650
Rmeas	0.077	0.066	0.716
Rpim	0.032	0.028	0.296
Total number of observations	233179	7724	32404
Number of reflections	39442	1391	5675
<I/σ(I)>	12.8	24.8	2.6
Completeness [%]	100.0	99.9	100
Redundancy	5.9	5.6	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277.15	20% PEG Smear Medium, 0.1M MES pH 6.0