Experiment: 4MVR

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5	298	CHAPSO:DMPC BICELLES, 0.1M Na-Acetate, pH5.0, 2M Ammonium Sulfate, 28% Glucose, 10mM Mn2+, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Symmetry
Space Group	C 1 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 315r			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.1	1.75	ALS	8.2.1

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	3.196	35.05	94.65	0.128		5	44240	44240	1	1

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3.196	3.37	95.7

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	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	3.196	35.05	44240	44240	2367	94.65	0.24023	0.23906	0.26212	RANDOM	91.38

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]
2.33		-0.81	4.35		-2.19

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.176
r_long_range_B_refined	19.021
r_long_range_B_other	19.021
r_dihedral_angle_3_deg	18.55
r_dihedral_angle_4_deg	18.229
r_mcangle_it	14.23
r_mcangle_other	14.139
r_scangle_other	12.076
r_mcbond_it	9.465
r_mcbond_other	9.46

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.176
r_long_range_B_refined	19.021
r_long_range_B_other	19.021
r_dihedral_angle_3_deg	18.55
r_dihedral_angle_4_deg	18.229
r_mcangle_it	14.23
r_mcangle_other	14.139
r_scangle_other	12.076
r_mcbond_it	9.465
r_mcbond_other	9.46
r_scbond_it	8.022
r_scbond_other	7.998
r_dihedral_angle_1_deg	5.043
r_angle_refined_deg	1.609
r_angle_other_deg	0.842
r_chiral_restr	0.074
r_bond_refined_d	0.013
r_gen_planes_refined	0.007
r_bond_other_d	0.002
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