3DV4

Crystal structure of SAG506-01, tetragonal, crystal 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-002
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	72.510, 72.510, 85.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.810 - 1.950
R-factor	0.272
Rwork	0.269
R-free	0.33600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.614
Data scaling software	d*TREK (9.1SSI)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.810	19.810	2.020
High resolution limit [Å]	1.950	4.190	1.950
Rmerge	0.070	0.034	0.425
Total number of observations		16450	15405
Number of reflections	17255
<I/σ(I)>	14.7	41.6	4.4
Completeness [%]	99.9	99.1	99.8
Redundancy	9.4	8.63	9.11

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	298	PEG 4000, MgCl2, pH 8.5, vapor diffusion, temperature 298K