4PGF

The structure of mono-acetylated SAHH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.980
Spacegroup name	I 2 2 2
Unit cell lengths	97.597, 102.740, 175.018
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.000 - 2.590
R-factor	0.191
Rwork	0.188
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1li4
RMSD bond length	0.005
RMSD bond angle	0.873
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.690
High resolution limit [Å]	2.592	2.600
Rmerge	0.169	1.000
Number of reflections	27640
<I/σ(I)>	10.2
Completeness [%]	100.0	100
Redundancy	7.1	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	PEG 3350, sodium formate, bis-tris