Experiment: 4R98

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5		22 % PEG 3350, 0.1 M Bis Tris Propane pH 6.5 and 0.2 M Sodium formate, VAPOR DIFFUSION, HANGING DROP

Crystal Properties
Matthews coefficient	Solvent content
2.29	46.32

Symmetry
Space Group	P 41

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray		IMAGE PLATE	MAR scanner 345 mm plate		2010-09-01	M	SINGLE WAVELENGTH
2	1

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	50	97.1	0.044		6.8	26345	26345	-3	-3

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	2.2	2.28	73.6		0.224

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (All)	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	MOLECULAR REPLACEMENT	THROUGHOUT	2.22	44.75	1	26247	24927	1320	99.03	0.25089	0.24928	0.28101	RANDOM	38.766

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]
6.27			6.27		-12.54

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.807
r_dihedral_angle_4_deg	15.657
r_dihedral_angle_3_deg	13.143
r_dihedral_angle_1_deg	4.637
r_long_range_B_refined	1.264
r_long_range_B_other	1.264
r_angle_refined_deg	0.884
r_angle_other_deg	0.666
r_mcangle_it	0.561
r_mcangle_other	0.561

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.807
r_dihedral_angle_4_deg	15.657
r_dihedral_angle_3_deg	13.143
r_dihedral_angle_1_deg	4.637
r_long_range_B_refined	1.264
r_long_range_B_other	1.264
r_angle_refined_deg	0.884
r_angle_other_deg	0.666
r_mcangle_it	0.561
r_mcangle_other	0.561
r_mcbond_it	0.295
r_mcbond_other	0.295
r_scangle_other	0.241
r_scbond_it	0.099
r_scbond_other	0.099
r_chiral_restr	0.045
r_bond_refined_d	0.005
r_gen_planes_refined	0.005
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded