Experiment: 4J5V

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	291	1.7 mM ammonium sulfate, 0.1 M MES, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.82	56.34

Symmetry
Space Group	H 3 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	ADSC QUANTUM 315r		2010-10-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1	0.9724	ESRF	ID23-1

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	2.15	30	98.2	0.1	19.5	3.1		12580

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	2.15	2.19	95.9		0.134		1.9

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	2.15	15	11888	610	97.89	0.17369	0.17161	0.21401	RANDOM	45.401

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]
2.22	1.11		2.22		-3.33

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.564
r_dihedral_angle_4_deg	16.44
r_dihedral_angle_3_deg	13.944
r_dihedral_angle_1_deg	5.575
r_scangle_it	3.967
r_scbond_it	2.808
r_mcangle_it	2.127
r_angle_refined_deg	2.114
r_mcbond_it	1.287
r_symmetry_vdw_other	0.373

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.564
r_dihedral_angle_4_deg	16.44
r_dihedral_angle_3_deg	13.944
r_dihedral_angle_1_deg	5.575
r_scangle_it	3.967
r_scbond_it	2.808
r_mcangle_it	2.127
r_angle_refined_deg	2.114
r_mcbond_it	1.287
r_symmetry_vdw_other	0.373
r_symmetry_hbond_refined	0.239
r_xyhbond_nbd_refined	0.232
r_symmetry_vdw_refined	0.215
r_mcbond_other	0.21
r_nbd_other	0.207
r_nbtor_refined	0.199
r_nbd_refined	0.19
r_chiral_restr	0.144
r_nbtor_other	0.087
r_bond_refined_d	0.024
r_gen_planes_refined	0.01
r_gen_planes_other	0.001
r_bond_other_d
r_angle_other_deg
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	990
Nucleic Acid Atoms	405
Solvent Atoms	143
Heterogen Atoms	40