1MS8

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
2.32	47.08

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	2.004	37.012	85.9	0.034			74272	74272

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)
	2.004	2.11	64.4		0.112

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	2	19.88	70495	70495	3721	85.99	0.16612	0.16612	0.16316	0.22221	RANDOM	20.086

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.5
r_dihedral_angle_1_deg	5.346
r_scangle_it	4.642
r_scbond_it	2.878
r_angle_refined_deg	1.87
r_mcangle_it	1.825
r_mcbond_it	1.024
r_angle_other_deg	0.928
r_nbd_refined	0.226
r_symmetry_vdw_other	0.224

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.5
r_dihedral_angle_1_deg	5.346
r_scangle_it	4.642
r_scbond_it	2.878
r_angle_refined_deg	1.87
r_mcangle_it	1.825
r_mcbond_it	1.024
r_angle_other_deg	0.928
r_nbd_refined	0.226
r_symmetry_vdw_other	0.224
r_nbd_other	0.207
r_symmetry_vdw_refined	0.197
r_symmetry_hbond_refined	0.165
r_xyhbond_nbd_refined	0.151
r_chiral_restr	0.114
r_xyhbond_nbd_other	0.049
r_bond_refined_d	0.023
r_gen_planes_refined	0.008
r_gen_planes_other	0.004
r_bond_other_d	0.002
r_nbtor_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded