Experiment: 5MXC

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1OFZ

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5	290	12% PEG6K, 0.12M citrate pH 5.0

Crystal Properties
Matthews coefficient	Solvent content
2.56	51.97

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	MAR CCD 165 mm		2011-11-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.1	0.91801	BESSY	14.1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	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	1.14	64.38	99.9	0.066	0.998	13	4.1		130546

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.14	1.17	99.5		0.265	0.926	4.8	3.9

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	1OFZ	1.14	64.38	123974	6572	99.9	0.13848	0.13806	0.14646	RANDOM	7.54

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]
-0.15		-0.04	0.06		0.09

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.137
r_dihedral_angle_3_deg	11.686
r_dihedral_angle_4_deg	10.755
r_dihedral_angle_1_deg	7.072
r_long_range_B_refined	5.005
r_long_range_B_other	4.155
r_angle_refined_deg	1.407
r_scangle_other	0.915
r_mcangle_other	0.912
r_mcangle_it	0.911

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.137
r_dihedral_angle_3_deg	11.686
r_dihedral_angle_4_deg	10.755
r_dihedral_angle_1_deg	7.072
r_long_range_B_refined	5.005
r_long_range_B_other	4.155
r_angle_refined_deg	1.407
r_scangle_other	0.915
r_mcangle_other	0.912
r_mcangle_it	0.911
r_angle_other_deg	0.869
r_scbond_it	0.571
r_scbond_other	0.571
r_mcbond_it	0.526
r_mcbond_other	0.522
r_chiral_restr	0.087
r_bond_refined_d	0.008
r_gen_planes_refined	0.008
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded