Experiment: 1MS4

X-RAY DIFFRACTION

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

Crystal Properties
Matthews coefficient	Solvent content
2.3	46.46

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	2.21	38.633	95.7	0.059			60767	60767

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)
	2.21	2.33	86.7		0.094

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	2.21	34.92	57683	57683	3082	95.72	0.21761	0.21761	0.21469	0.27234	RANDOM	17.414

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]
	0.02	0.01	0.02		-0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.896
r_dihedral_angle_1_deg	5.403
r_scangle_it	3.998
r_scbond_it	2.567
r_angle_refined_deg	1.857
r_mcangle_it	1.607
r_mcbond_it	0.934
r_angle_other_deg	0.831
r_nbd_refined	0.222
r_nbd_other	0.22

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.896
r_dihedral_angle_1_deg	5.403
r_scangle_it	3.998
r_scbond_it	2.567
r_angle_refined_deg	1.857
r_mcangle_it	1.607
r_mcbond_it	0.934
r_angle_other_deg	0.831
r_nbd_refined	0.222
r_nbd_other	0.22
r_symmetry_vdw_refined	0.192
r_symmetry_vdw_other	0.188
r_symmetry_hbond_refined	0.184
r_xyhbond_nbd_refined	0.142
r_chiral_restr	0.111
r_xyhbond_nbd_other	0.045
r_bond_refined_d	0.021
r_gen_planes_refined	0.007
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