Experiment: 3MYZ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1KPR	PDB ENTRY 1KPR

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	25% PEG 3350, 50mM diammonium tartrate, 5mM Thioflavin T, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.17	43.31

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 315		2008-11-14	M	SINGLE WAVELENGTH
2	1	x-ray

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
1,2	1.6	50	98.3	0.082	0.082	8.89	1.9		38793

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.6	1.83	88.3

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1KPR	1.6	29.27	20653	26034	1398	99.8	0.191	0.189	0.223	RANDOM	31.14

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]
0.07		0.05	-0.04		-0.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.171
r_dihedral_angle_4_deg	17.169
r_dihedral_angle_3_deg	13.336
r_dihedral_angle_1_deg	6.641
r_scangle_it	3.174
r_mcangle_it	2.889
r_scbond_it	2.077
r_mcbond_it	1.775
r_angle_refined_deg	1.542
r_angle_other_deg	1.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.171
r_dihedral_angle_4_deg	17.169
r_dihedral_angle_3_deg	13.336
r_dihedral_angle_1_deg	6.641
r_scangle_it	3.174
r_mcangle_it	2.889
r_scbond_it	2.077
r_mcbond_it	1.775
r_angle_refined_deg	1.542
r_angle_other_deg	1.12
r_mcbond_other	0.538
r_chiral_restr	0.093
r_bond_refined_d	0.012
r_gen_planes_other	0.012
r_gen_planes_refined	0.009
r_bond_other_d	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded