Experiment: 8TLI

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		pH 7.50

Crystal Properties
Matthews coefficient	Solvent content
2.37	48.11

Symmetry
Space Group	P 61 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	293	IMAGE PLATE	MAR scanner 300 mm plate		1997-05-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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
1	2.2	30	97	0.108	5.4	5.8		16875

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.2	2.35	95		0.363	2.1	5.9

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	OTHER	THROUGHOUT	2.2	30	16875		97	0.171	0.223	31.67

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	21.7
p_staggered_tor	15.8
p_scangle_it	8.012
p_scbond_it	6.72
p_planar_tor	4.7
p_mcangle_it	4.123
p_mcbond_it	3.482
p_multtor_nbd	0.338
p_singtor_nbd	0.187
p_xyhbond_nbd	0.15

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	21.7
p_staggered_tor	15.8
p_scangle_it	8.012
p_scbond_it	6.72
p_planar_tor	4.7
p_mcangle_it	4.123
p_mcbond_it	3.482
p_multtor_nbd	0.338
p_singtor_nbd	0.187
p_xyhbond_nbd	0.15
p_chiral_restr	0.143
p_planar_d	0.047
p_angle_d	0.041
p_bond_d	0.016
p_angle_deg
p_hb_or_metal_coord
p_plane_restr
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor