Experiment: 5A0C

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				0.1M MES AT PH6.5,1.2M SODIUMMALONATE

Crystal Properties
Matthews coefficient	Solvent content
2.4	48.71

Symmetry
Space Group	P 32

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	BRUKER	MIRRORS		M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	BRUKER AXS MICROSTAR

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	2.1	38.25	99.6	0.08	18.21	6.95		32441		2

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	2.1	2.2	97.2		0.43	2.6	3.8

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	NONE	2.1	38.29	30767	1641	99.74	0.16553	0.16302	0.21279	RANDOM	27.223

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]
-0.33	-0.16		-0.33		1.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.706
r_dihedral_angle_3_deg	15.831
r_dihedral_angle_4_deg	14.93
r_dihedral_angle_1_deg	7.128
r_angle_refined_deg	2.643
r_mcangle_it	2.144
r_scbond_it	2.093
r_mcbond_it	1.339
r_mcbond_other	1.339
r_angle_other_deg	1.217

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.706
r_dihedral_angle_3_deg	15.831
r_dihedral_angle_4_deg	14.93
r_dihedral_angle_1_deg	7.128
r_angle_refined_deg	2.643
r_mcangle_it	2.144
r_scbond_it	2.093
r_mcbond_it	1.339
r_mcbond_other	1.339
r_angle_other_deg	1.217
r_chiral_restr	0.154
r_bond_refined_d	0.027
r_gen_planes_refined	0.015
r_bond_other_d	0.002
r_gen_planes_other	0.002
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded