3C8C

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		100mM Sodium cacodylate pH 6.5, 200mM Sodium acetate, 30% PEG 8000, 10% Glycerol, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K

Crystal Properties
Matthews coefficient	Solvent content
2.22	44.58

Symmetry
Space Group	P 21 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	77	CCD	MAR CCD 165 mm		2008-02-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 31-ID	0.9796	APS	31-ID

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	1.46	20.14	96.1	0.108	13.1	13.7		81575		-5	16.86

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)
	1.46	1.54	95.6		0.92	2.4	11.8

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	SAD	THROUGHOUT	1.5	20	74206	2307	99.94	0.19495	0.19372	0.23452	RANDOM	22.399

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]
-0.51			-0.62		1.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.328
r_dihedral_angle_3_deg	15.087
r_dihedral_angle_4_deg	13.295
r_scangle_it	6.842
r_dihedral_angle_1_deg	5.092
r_scbond_it	4.519
r_mcangle_it	3.762
r_mcbond_it	2.905
r_angle_refined_deg	1.285
r_nbtor_refined	0.301

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.328
r_dihedral_angle_3_deg	15.087
r_dihedral_angle_4_deg	13.295
r_scangle_it	6.842
r_dihedral_angle_1_deg	5.092
r_scbond_it	4.519
r_mcangle_it	3.762
r_mcbond_it	2.905
r_angle_refined_deg	1.285
r_nbtor_refined	0.301
r_nbd_refined	0.175
r_xyhbond_nbd_refined	0.168
r_symmetry_hbond_refined	0.157
r_symmetry_vdw_refined	0.115
r_chiral_restr	0.09
r_bond_refined_d	0.01
r_gen_planes_refined	0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded