1MS0

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	PEG 4000, TrisHCl, isopropanol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291.K

Crystal Properties
Matthews coefficient	Solvent content
2.76	55.41

Symmetry
Space Group	P 1 21 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 4		2002-03-11	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	2.5	20	98.1	0.103			66109	66109

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	2.5	2.54	96.5		0.471

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	2.5	15	49588	49588	2666	98.09	0.19391	0.19391	0.19075	0.25324	RANDOM	24.571

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]
3.02		-0.82	-1.93		-1.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	17.046
r_dihedral_angle_1_deg	4.401
r_scangle_it	2.885
r_scbond_it	1.778
r_angle_refined_deg	1.684
r_mcangle_it	1.177
r_mcbond_it	0.627
r_symmetry_hbond_refined	0.33
r_symmetry_vdw_refined	0.268
r_nbd_refined	0.24

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	17.046
r_dihedral_angle_1_deg	4.401
r_scangle_it	2.885
r_scbond_it	1.778
r_angle_refined_deg	1.684
r_mcangle_it	1.177
r_mcbond_it	0.627
r_symmetry_hbond_refined	0.33
r_symmetry_vdw_refined	0.268
r_nbd_refined	0.24
r_xyhbond_nbd_refined	0.166
r_chiral_restr	0.107
r_bond_refined_d	0.014
r_gen_planes_refined	0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded