Experiment: 3A7N

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2ZHX	PDB ENTRY 2ZHX

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICROBATCH	7	298	1.8M tri-ammonium citrate pH 7.0, 10% isopropanol, microbatch, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.39	48.51

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MAR scanner 345 mm plate	mirrors	2008-08-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	BRUKER AXS MICROSTAR	1.5418

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.95	30	98.2	0.1	13.7	4.8	18628	18238	1		30

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.95	2.06	97.7		0.493	3.2	4.6	2583

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	PDB ENTRY 2ZHX	1.95	26.24	18628	17319	885	97.74	0.18195	0.18103	0.19888	RANDOM	19.059

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]
-0.56			0.09		0.47

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.631
r_dihedral_angle_4_deg	18.539
r_dihedral_angle_3_deg	12.806
r_dihedral_angle_1_deg	5.05
r_scangle_it	1.55
r_angle_refined_deg	1.139
r_scbond_it	0.919
r_mcangle_it	0.591
r_mcbond_it	0.337
r_nbtor_refined	0.301

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.631
r_dihedral_angle_4_deg	18.539
r_dihedral_angle_3_deg	12.806
r_dihedral_angle_1_deg	5.05
r_scangle_it	1.55
r_angle_refined_deg	1.139
r_scbond_it	0.919
r_mcangle_it	0.591
r_mcbond_it	0.337
r_nbtor_refined	0.301
r_nbd_refined	0.191
r_symmetry_vdw_refined	0.167
r_symmetry_hbond_refined	0.141
r_xyhbond_nbd_refined	0.115
r_chiral_restr	0.07
r_bond_refined_d	0.007
r_gen_planes_refined	0.003
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded