Experiment: 1U4E

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1N9P	PDB ENTRY 1N9P

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	ethanol, hepes, magnesium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.2	44.6

Symmetry
Space Group	P 4 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MAR scanner 345 mm plate		2003-03-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-1	1.08	SSRL	BL9-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.08	50	94.51	0.07	23.02	6.7	17035	16100

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.08	2.15	73.32

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1N9P	2.09	91.29	15270	15270	813	96	0.19641	0.19641	0.19431	0.23505	RANDOM	33.928

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]
-1.12			-1.12		2.23

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	9.008
r_scangle_it	6.655
r_scbond_it	4.212
r_mcangle_it	3.268
r_angle_refined_deg	2.378
r_mcbond_it	1.858
r_angle_other_deg	1.161
r_symmetry_vdw_other	0.377
r_nbd_other	0.272
r_symmetry_vdw_refined	0.237

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	9.008
r_scangle_it	6.655
r_scbond_it	4.212
r_mcangle_it	3.268
r_angle_refined_deg	2.378
r_mcbond_it	1.858
r_angle_other_deg	1.161
r_symmetry_vdw_other	0.377
r_nbd_other	0.272
r_symmetry_vdw_refined	0.237
r_nbd_refined	0.234
r_xyhbond_nbd_refined	0.222
r_symmetry_hbond_refined	0.2
r_chiral_restr	0.177
r_nbtor_other	0.098
r_bond_refined_d	0.034
r_gen_planes_refined	0.012
r_gen_planes_other	0.005
r_bond_other_d	0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded