1T11

Trigger Factor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 5ID-B
Synchrotron site	APS
Beamline	5ID-B
Temperature [K]	93
Detector technology	CCD
Collection date	2003-07-19
Detector	MARRESEARCH
Wavelength(s)	0.94980
Spacegroup name	I 41
Unit cell lengths	189.860, 189.860, 62.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.750 - 2.500
Rwork	0.239
R-free	0.29000
Structure solution method	MAD
Starting model (for MR)	Malonate crystal form solved with MAD (unpublished). Incomplete model from malonate form used for molecular replacement of ammonium sulfate data.
RMSD bond length	0.008
RMSD bond angle	1.200
Data reduction software	XDS
Data scaling software	d*TREK
Phasing software	SHARP
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.750	2.590
High resolution limit [Å]	2.500	2.500
Number of reflections	78740
<I/σ(I)>	12.9	3.4
Completeness [%]	97.1	92.3
Redundancy	3.47	3.16

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	ammonium sulfate, tris, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	ammonium sulfate, tris, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K