Experiment: 1MIV

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICRODIALYSIS	7.5	277	NaCl, Tris, MgCl2, pH 7.5, MICRODIALYSIS at 277K

Crystal Properties
Matthews coefficient	Solvent content
3.23	61.97

Symmetry
Space Group	P 31 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	IMAGE PLATE	MAR scanner 345 mm plate			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X25	1.000	NSLS	X25

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	3.5	20	99.46	0.063	0.063	19	8.1		15392		-2

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	3.5	20	13845	1547	99.46	0.29256	0.29256	0.28862	0.32779	RANDOM	35.988

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]
-2.43	-1.22		-2.43		3.65

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.373
r_angle_refined_deg	1.41
r_symmetry_vdw_refined	0.284
r_nbd_refined	0.282
r_xyhbond_nbd_refined	0.18
r_symmetry_hbond_refined	0.109
r_chiral_restr	0.084
r_bond_refined_d	0.014
r_gen_planes_refined	0.004
r_bond_other_d

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.373
r_angle_refined_deg	1.41
r_symmetry_vdw_refined	0.284
r_nbd_refined	0.282
r_xyhbond_nbd_refined	0.18
r_symmetry_hbond_refined	0.109
r_chiral_restr	0.084
r_bond_refined_d	0.014
r_gen_planes_refined	0.004
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_mcbond_it
r_mcangle_it
r_scbond_it
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded