4PFJ

The structure of bi-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	2014-01-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.918
Spacegroup name	I 2 2 2
Unit cell lengths	98.366, 102.727, 176.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.180 - 2.300
R-factor	0.196
Rwork	0.194
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1li4
RMSD bond length	0.005
RMSD bond angle	0.847
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.380
High resolution limit [Å]	2.300	2.300
Number of reflections	39810
<I/σ(I)>	10.2	1.24
Completeness [%]	99.9	99.7
Redundancy	6.5	5.9

Crystallization Conditions

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