Experiment: 5EN0

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4A4M

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		277	Ammonium sulfate, Sodium acetate

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	PIXEL	PSI PILATUS 6M		2012-02-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	1	SLS	X06SA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	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	2.8	30	99.5	0.11	0.996	11	5.1		30386

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.8	2.98	97.6		0.844	0.722	1.7	5.2

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	4A4M	2.81	30	28815	1569	99.29	0.20937	0.20705	0.25314	RANDOM	58.989

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]
-2.5	-1.25		-2.5		8.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.096
r_dihedral_angle_3_deg	16.965
r_dihedral_angle_4_deg	13.826
r_long_range_B_refined	9.7
r_long_range_B_other	9.681
r_scangle_other	8.35
r_dihedral_angle_1_deg	6.454
r_mcangle_it	6.184
r_mcangle_other	6.184
r_scbond_it	5.594

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.096
r_dihedral_angle_3_deg	16.965
r_dihedral_angle_4_deg	13.826
r_long_range_B_refined	9.7
r_long_range_B_other	9.681
r_scangle_other	8.35
r_dihedral_angle_1_deg	6.454
r_mcangle_it	6.184
r_mcangle_other	6.184
r_scbond_it	5.594
r_scbond_other	5.541
r_mcbond_it	4.265
r_mcbond_other	4.252
r_angle_refined_deg	2.118
r_angle_other_deg	1.114
r_chiral_restr	0.1
r_bond_refined_d	0.016
r_gen_planes_refined	0.01
r_bond_other_d	0.002
r_gen_planes_other	0.002
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded