Experiment: 4NU7

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3QC3

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	3.5	295	Protein: 7.4 mG/mL, 0.5 M Sodium chloride, 0.01 M Tris-HCL buffer pH 8.3; Screen: Classics II (A1), 2M Ammonium sulfate, 0.1M Citric acid pH 3.5. , VAPOR DIFFUSION, SITTING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
3.05	59.61

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		CCD	MARMOSAIC 225 mm CCD	Beryllium lenses	2012-11-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-F	0.97872	APS	21-ID-F

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	2.05	30	100	0.072	0.072	20.1	4.5	81012	81012		-3	32.6

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.05	2.09	100		0.615	0.615	2.4	4.5	3999

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	3QC3	2.05	29.88	76865	76865	4056	99.88	0.15126	0.15126	0.14941	0.18685	RANDOM	39.93

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]
0.12	0.06		0.12		-0.39

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.956
r_dihedral_angle_4_deg	19.199
r_dihedral_angle_3_deg	11.142
r_long_range_B_refined	7.956
r_long_range_B_other	7.737
r_scangle_other	4.703
r_scbond_it	3.164
r_dihedral_angle_1_deg	3.112
r_scbond_other	2.997
r_mcangle_other	2.732

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.956
r_dihedral_angle_4_deg	19.199
r_dihedral_angle_3_deg	11.142
r_long_range_B_refined	7.956
r_long_range_B_other	7.737
r_scangle_other	4.703
r_scbond_it	3.164
r_dihedral_angle_1_deg	3.112
r_scbond_other	2.997
r_mcangle_other	2.732
r_mcangle_it	2.73
r_mcbond_it	1.834
r_mcbond_other	1.833
r_angle_refined_deg	1.434
r_angle_other_deg	0.719
r_chiral_restr	0.087
r_gen_planes_refined	0.019
r_gen_planes_other	0.017
r_bond_refined_d	0.01
r_bond_other_d	0.001