Experiment: 4RYV

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	292	1.8 M (NH4)2SO4, 0.1 M MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K

Crystal Properties
Matthews coefficient	Solvent content
2.58	52.37

Symmetry
Space Group	C 1 2 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	MAR CCD 165 mm		2005-05-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MAX II BEAMLINE I711		MAX II	I711

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	1.38	99	99.2	0.054	24.74	4.1		34754		-3

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)
1	1.38	1.43	99.6		0.209	6.48	3.5

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	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	1ICX	1.38	42.49	33857	896	99.19	0.14274	0.142	0.17013	RANDOM	16.105

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]
-0.72		-1.12	-0.93		1.57

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	45.271
r_dihedral_angle_2_deg	31.231
r_sphericity_bonded	13.571
r_dihedral_angle_3_deg	9.76
r_dihedral_angle_1_deg	5.543
r_rigid_bond_restr	3.782
r_scbond_it	3.546
r_angle_refined_deg	1.987
r_dihedral_angle_4_deg	1.912
r_mcangle_it	1.633

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	45.271
r_dihedral_angle_2_deg	31.231
r_sphericity_bonded	13.571
r_dihedral_angle_3_deg	9.76
r_dihedral_angle_1_deg	5.543
r_rigid_bond_restr	3.782
r_scbond_it	3.546
r_angle_refined_deg	1.987
r_dihedral_angle_4_deg	1.912
r_mcangle_it	1.633
r_mcbond_it	1.415
r_mcbond_other	1.41
r_angle_other_deg	0.888
r_chiral_restr	0.113
r_bond_refined_d	0.015
r_gen_planes_refined	0.01
r_gen_planes_other	0.003
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other