Experiment: 4P14

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4H55

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		298	1.8 M ammonium sulfate, 0.2 M sodium chloride, 0.1 M HEPES, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K

Crystal Properties
Matthews coefficient	Solvent content
2.27	45.95

Symmetry
Space Group	I 2 2 2

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 130 mm		2008-07-25		SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	LNLS BEAMLINE D03B-MX1	1.430	LNLS	D03B-MX1

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	22.56	99	0.067	18.6	9.5		15266

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	2	2.05	100		0.36	4.8	9.4

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	4H55	2	22.3	15266	806	99.89	0.17805	0.17549	0.22797	RANDOM	35.118

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]
0.06			-0.08		0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.65
r_dihedral_angle_4_deg	20.465
r_sphericity_free	18.132
r_dihedral_angle_3_deg	14.18
r_sphericity_bonded	8.476
r_dihedral_angle_1_deg	8.125
r_rigid_bond_restr	5.776
r_scangle_other	4.435
r_long_range_B_refined	4.269
r_long_range_B_other	4.258

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.65
r_dihedral_angle_4_deg	20.465
r_sphericity_free	18.132
r_dihedral_angle_3_deg	14.18
r_sphericity_bonded	8.476
r_dihedral_angle_1_deg	8.125
r_rigid_bond_restr	5.776
r_scangle_other	4.435
r_long_range_B_refined	4.269
r_long_range_B_other	4.258
r_scbond_it	4.256
r_scbond_other	4.243
r_mcbond_it	3.95
r_mcbond_other	3.947
r_mcangle_it	3.892
r_mcangle_other	3.891
r_angle_refined_deg	2.001
r_angle_other_deg	0.887
r_chiral_restr	0.111
r_bond_refined_d	0.018
r_gen_planes_refined	0.009
r_bond_other_d	0.003
r_gen_planes_other	0.002
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_scangle_it