3DUR

Crystal structure of SAG173-04

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-002
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-05-13
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	70.760, 72.190, 85.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.897 - 1.860
R-factor	0.182
Rwork	0.178
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.821
Data reduction software	d*TREK
Data scaling software	d*TREK (9.4SSI)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.900	19.900	1.930
High resolution limit [Å]	1.860	4.000	1.860
Rmerge	0.092	0.055	0.292
Total number of observations		16967	15641
Number of reflections	35356
<I/σ(I)>	9.1	18.4	3.9
Completeness [%]	94.9	86.3	98.2
Redundancy	4.68	4.95	4.38

Crystallization Conditions

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