Experiment: 3H2T

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7	298	1.2 M Ammonium Sulfate, buffered with HEPES, pH 7.0, VAPOR DIFFUSION, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
3.23	61.89

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 300 mm CCD		2008-06-02	M	SAD
2	1	x-ray	100	CCD	MARMOSAIC 300 mm CCD		2007-02-14	M	SINGLE WAVELENGTH

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	3.2	50	99.63	0.096	26.9	7.2	16941	16878		2	80.95

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)
1,2	3.2	3.31	97		0.476	3.9	6.3

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	3.2	44.856	16878	863	99.63	0.2344	0.2297	0.3216	random

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]
22.7658			-9.6198		-13.146

RMS Deviations
Key	Refinement Restraint Deviation
f_dihedral_angle_d	19.146
f_angle_d	1.215
f_improper_angle_d	0.087
f_bond_d	0.007
f_bond_d_na
f_bond_d_prot
f_angle_d_na
f_angle_d_prot
f_angle_deg
f_angle_deg_na

RMS Deviations
Key	Refinement Restraint Deviation
f_dihedral_angle_d	19.146
f_angle_d	1.215
f_improper_angle_d	0.087
f_bond_d	0.007
f_bond_d_na
f_bond_d_prot
f_angle_d_na
f_angle_d_prot
f_angle_deg
f_angle_deg_na
f_angle_deg_prot
f_dihedral_angle_d_na
f_dihedral_angle_d_prot
f_improper_angle_d_na
f_improper_angle_d_prot
f_mcbond_it
f_mcangle_it
f_scbond_it
f_scangle_it