Experiment: 3IU4

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5	293	Final data were collected on a crystal obtained from crystallization conditions containing 30% polyethylene glycol (PEG) 10K, 0.1 M cacodylate pH 6.5 and 0.2 M ammonium sulfate, which had grown to a size of 0.2x0.1x0.1 mm3 over 7.5 months. 15% glycerol was used as a cryo-protectant, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.2	61.59

Symmetry
Space Group	I 4 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	200	CCD	ADSC Q210	MIRRORS	2007-10-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM14		ESRF	BM14

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	1.75	55.7	99.4	0.066	0.066	19.2	8.8		63026		2	22.8

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.75	1.79	14.5		0.515	0.515	4.2	7.3

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 PDB 1CEL	1.75	49.57	66399	63024	3370	99.4	0.196	0.194	0.234	RANDOM	26.39

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]
-0.03			-0.03		0.07

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.814
r_dihedral_angle_4_deg	14.992
r_dihedral_angle_3_deg	13.919
r_dihedral_angle_1_deg	7.053
r_scangle_it	5.255
r_scbond_it	3.54
r_mcangle_it	2.425
r_angle_refined_deg	2.247
r_mcbond_it	1.487
r_chiral_restr	0.191

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.814
r_dihedral_angle_4_deg	14.992
r_dihedral_angle_3_deg	13.919
r_dihedral_angle_1_deg	7.053
r_scangle_it	5.255
r_scbond_it	3.54
r_mcangle_it	2.425
r_angle_refined_deg	2.247
r_mcbond_it	1.487
r_chiral_restr	0.191
r_bond_refined_d	0.027
r_gen_planes_refined	0.012
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded