4YPE

ASH1L SET domain H2193F mutant in complex with S-adenosyl methionine (SAM)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-02
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 32 2 1
Unit cell lengths	58.838, 58.838, 232.152
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.560 - 2.200
R-factor	0.2188
Rwork	0.216
R-free	0.26250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ynm
RMSD bond length	0.022
RMSD bond angle	1.940
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.073	0.053	0.385
Rmeas	0.080	0.056	0.416
Rpim	0.032	0.020	0.150
Total number of observations	112070
Number of reflections	21349
<I/σ(I)>	9.6
Completeness [%]	86.1	99.4	79.5
Redundancy	5.2	7.4	5.7
CC(1/2)		0.997	0.923

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	PEG 3350, 20 mM Tris