Experiment: 4RSE

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3FSN

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	9.5	281	40% PEG 300 200 mM NaCl 100 mM CHES-NAOH, pH 9.5, VAPOR DIFFUSION, HANGING DROP, temperature 281K

Crystal Properties
Matthews coefficient	Solvent content
3.16	61.13

Symmetry
Space Group	P 65

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 315r		2014-08-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X29A	1.0750	NSLS	X29A

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.39	50	99.15			59881	59880		-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	3FSN	2.39	47.9	59880	56801	3079	99.15	0.19784	0.19576	0.2357	RANDOM	47.059

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]
0.54	0.27		0.54		-1.75

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.122
r_sphericity_bonded	18.333
r_dihedral_angle_4_deg	17.243
r_dihedral_angle_3_deg	13.885
r_dihedral_angle_1_deg	6.939
r_long_range_B_refined	6.6
r_long_range_B_other	6.558
r_scangle_other	4.197
r_mcangle_it	3.975
r_mcangle_other	3.975

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.122
r_sphericity_bonded	18.333
r_dihedral_angle_4_deg	17.243
r_dihedral_angle_3_deg	13.885
r_dihedral_angle_1_deg	6.939
r_long_range_B_refined	6.6
r_long_range_B_other	6.558
r_scangle_other	4.197
r_mcangle_it	3.975
r_mcangle_other	3.975
r_scbond_it	2.555
r_scbond_other	2.555
r_mcbond_it	2.43
r_mcbond_other	2.429
r_angle_refined_deg	1.398
r_angle_other_deg	0.979
r_chiral_restr	0.081
r_bond_refined_d	0.009
r_gen_planes_refined	0.006
r_bond_other_d	0.003
r_gen_planes_other	0.003