Experiment: 4A0X

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2F3X	PDB ENTRY 2F3X

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.4		6% PEG-8000, 0.1M MES, 0.2 M ZN ACETATE, PH 5.4

Crystal Properties
Matthews coefficient	Solvent content
3.8	67

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 CCD		2007-11-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29		ESRF	ID29

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	47	99.9	0.06	15.6	5.5		12145

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	2.4	2.53	100		0.63	2.5	5.6

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	PDB ENTRY 2F3X	2.4	78.09	12145	623	99.87	0.19867	0.19643	0.24617	RANDOM	63.009

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]
-0.83	-0.42		-0.83		1.25

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.477
r_dihedral_angle_4_deg	19.547
r_dihedral_angle_3_deg	15.301
r_dihedral_angle_1_deg	5.922
r_scangle_it	2.326
r_angle_refined_deg	1.638
r_scbond_it	1.457
r_mcangle_it	0.873
r_mcbond_it	0.449
r_chiral_restr	0.17

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.477
r_dihedral_angle_4_deg	19.547
r_dihedral_angle_3_deg	15.301
r_dihedral_angle_1_deg	5.922
r_scangle_it	2.326
r_angle_refined_deg	1.638
r_scbond_it	1.457
r_mcangle_it	0.873
r_mcbond_it	0.449
r_chiral_restr	0.17
r_bond_refined_d	0.012
r_gen_planes_refined	0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded