Experiment: 3JUH

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	2.2M sodium citrate, 2mM AMPPNP, 4mM magnesium chloride, 0.62mM peptide RRRADDSDDDDD, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.01	38.86

Symmetry
Space Group	P 43

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 165 mm		2004-01-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X13	0.811	EMBL/DESY, HAMBURG	X13

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	1.66	39.5	97.5	0.058	17.51	5.1	74683	72782		-3	30.398

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	1.66	1.7	82.4		0.52	2.4

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	1.66	39.45	70535	2239	97.34	0.15821	0.15628	0.2184	RANDOM	25.858

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]
-3.32			-3.32		6.64

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.971
r_dihedral_angle_4_deg	23.42
r_dihedral_angle_3_deg	17.439
r_dihedral_angle_1_deg	7.369
r_angle_refined_deg	2.148
r_angle_other_deg	1.12
r_chiral_restr	0.13
r_bond_refined_d	0.024
r_mcbond_it	0.018
r_mcbond_other	0.015

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.971
r_dihedral_angle_4_deg	23.42
r_dihedral_angle_3_deg	17.439
r_dihedral_angle_1_deg	7.369
r_angle_refined_deg	2.148
r_angle_other_deg	1.12
r_chiral_restr	0.13
r_bond_refined_d	0.024
r_mcbond_it	0.018
r_mcbond_other	0.015
r_gen_planes_refined	0.011
r_bond_other_d	0.003
r_gen_planes_other	0.001
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_mcangle_it
r_scbond_it
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded