Experiment: 1Z6Y

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1RRF	PDB entry 1RRF

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.6	291	PEG 4000, ammonium sulfate, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.4	48

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	100	IMAGE PLATE	RIGAKU RAXIS IV	CONFOCAL MAXFLUX	2005-03-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU FR-E	1.5418

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	2.4	50.9		0.048	10.9	1.9	13917	13917	1	1

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.4	2.49	95		0.087	5	1.9

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 1RRF	2.4	50.9	13917	13214	702	95.73	0.2355	0.23307	0.28277	RANDOM	25.023

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]
-1.01	0.31	0.07	-1.49	1.83	3.95

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.843
r_dihedral_angle_4_deg	18.245
r_dihedral_angle_3_deg	16.588
r_dihedral_angle_1_deg	4.777
r_scangle_it	3.971
r_scbond_it	2.496
r_mcangle_it	1.749
r_angle_refined_deg	1.704
r_mcbond_it	0.943
r_nbtor_refined	0.308

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.843
r_dihedral_angle_4_deg	18.245
r_dihedral_angle_3_deg	16.588
r_dihedral_angle_1_deg	4.777
r_scangle_it	3.971
r_scbond_it	2.496
r_mcangle_it	1.749
r_angle_refined_deg	1.704
r_mcbond_it	0.943
r_nbtor_refined	0.308
r_symmetry_vdw_refined	0.259
r_nbd_refined	0.247
r_symmetry_hbond_refined	0.164
r_xyhbond_nbd_refined	0.158
r_chiral_restr	0.106
r_bond_refined_d	0.017
r_gen_planes_refined	0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded