1MS9

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1MZ5	pdb id 1MZ5

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	PEG4000, Tris.HCl, Isopropanol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.3	46.57

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	110	CCD	ADSC QUANTUM 4		2001-05-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1	0.934	ESRF	ID14-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.58	29.4	94.3	0.038			163610	163610

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.58	1.67	82.8		0.125

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	pdb id 1MZ5	1.58	20	147244	147244	16257	94.43	0.1664	0.1664	0.16293	0.19754	RANDOM	12.887

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]
			0.01		-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.272
r_dihedral_angle_1_deg	5.94
r_scangle_it	4.148
r_scbond_it	2.721
r_angle_refined_deg	1.847
r_mcangle_it	1.725
r_mcbond_it	1.045
r_angle_other_deg	0.817
r_symmetry_vdw_refined	0.233
r_nbd_refined	0.216

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.272
r_dihedral_angle_1_deg	5.94
r_scangle_it	4.148
r_scbond_it	2.721
r_angle_refined_deg	1.847
r_mcangle_it	1.725
r_mcbond_it	1.045
r_angle_other_deg	0.817
r_symmetry_vdw_refined	0.233
r_nbd_refined	0.216
r_nbd_other	0.202
r_symmetry_vdw_other	0.202
r_xyhbond_nbd_other	0.177
r_xyhbond_nbd_refined	0.144
r_symmetry_hbond_refined	0.141
r_chiral_restr	0.118
r_bond_refined_d	0.021
r_gen_planes_refined	0.009
r_gen_planes_other	0.002
r_bond_other_d	0.001
r_nbtor_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded