Experiment: 5NOA

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293.15	200 mM sodium malonate 20% polyethylene glycol (PEG) 3350.

Crystal Properties
Matthews coefficient	Solvent content
1.86	33.81

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	DECTRIS PILATUS 6M		2014-04-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.9798	Diamond	I04

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.26	21.13	99.5	0.998	13	8.8		87238

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.26	1.28	94.3		0.524		3.9

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	4CE7	1.26	21.13	81513	4229	97.74	0.12268	0.12135	0.14801	RANDOM	12.271

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]
0.09	0.05		0.09		-0.3

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.737
r_dihedral_angle_4_deg	18.841
r_sphericity_free	18.443
r_dihedral_angle_3_deg	11.535
r_sphericity_bonded	6.215
r_dihedral_angle_1_deg	5.743
r_long_range_B_refined	2.454
r_long_range_B_other	2.349
r_scangle_other	2.238
r_rigid_bond_restr	1.954

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.737
r_dihedral_angle_4_deg	18.841
r_sphericity_free	18.443
r_dihedral_angle_3_deg	11.535
r_sphericity_bonded	6.215
r_dihedral_angle_1_deg	5.743
r_long_range_B_refined	2.454
r_long_range_B_other	2.349
r_scangle_other	2.238
r_rigid_bond_restr	1.954
r_scbond_it	1.864
r_scbond_other	1.863
r_mcangle_other	1.539
r_mcangle_it	1.535
r_angle_refined_deg	1.517
r_mcbond_it	1.166
r_mcbond_other	1.149
r_angle_other_deg	0.994
r_chiral_restr	0.113
r_bond_refined_d	0.013
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

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2893
Nucleic Acid Atoms
Solvent Atoms	299
Heterogen Atoms