4JLG

SETD7 in complex with inhibitor (R)-PFI-2 and S-adenosyl-methionine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-15
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.03320
Spacegroup name	P 1
Unit cell lengths	46.742, 57.984, 64.932
Unit cell angles	83.33, 71.42, 70.93

Refinement procedure

Resolution	30.750 - 1.896
R-factor	0.2121
Rwork	0.211
R-free	0.23660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1o9s
RMSD bond length	0.009
RMSD bond angle	1.097
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASES
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.930
High resolution limit [Å]	1.896	5.160	1.896
Rmerge	0.061	0.043	0.224
Number of reflections	45882
<I/σ(I)>	38.2
Completeness [%]	95.3	98.6	80.6
Redundancy	5.6	5.7	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	23% PEG 3500, 0.2 M Lithium Sulfate, 0.1 M BisTris pH 6.5, vapor diffusion hanging drop, temperature 291K