ISDA: 4CTD

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	8.5	?	0.1 M TRIS/HCL, PH 8.5, 20% (V/V) ETOH; 8 MG/ML OMPG IN 20 MM TRIS/HCL, PH 8.0, 250 MM NACL, 10% (V/V) GLYCEROL, 0.4% (V/V) C8E4

Unit Cell:

a: 59.940 Å b: 60.060 Å c: 59.760 Å α: 70.45° β: 95.24° γ: 70.58°

Symmetry:

Space Group: P 1

Crystal Properties:

Matthew's Coefficient: 2.92 Solvent Content: 57.9

Refinement Statistics

Diffraction ID	Structure Solution Method	Cross Validation Method	Resolution Limit (High)	Resolution Limit (Low)	Number of Reflections (Observed)	Number of Reflections (R-free)	Percent Reflections (Observed)	R-Work	R-Free	Mean Isotropic
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	?	3.200	44.210	10858	529	91.24	0.2409	0.2889	17.81

Data Collection

Overall

Resolution Limit (High)	Resolution Limit (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
3.20	44.21	92.8	0.15	?	5.30	1.8	?	11053	?	-3.0	35.1

Highest Resolution Shell

#	Resolution Limits (Low)	Resolution Limits (High)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3.20	3.37	93.9		?	2.00	1.8	?

Diffraction

Diffraction experiment

Crystal ID	Scattering Type	Data Collection Temprature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1		100 K

Radiation Source

Source	Type	Wavelength List	Synchrotron Site	Beamline
SYNCHROTRON	ESRF BEAMLINE ID14-1	?	ESRF	ID14-1

Software