Experiment: 4AAA

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				0.2M NACL, 0.1M TRIS PH 8.5; 25% PEG 3350.

Crystal Properties
Matthews coefficient	Solvent content
2.6	52.7

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	CCD	ADSC CCD		2011-10-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I02		Diamond	I02

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	1.6	42.14	100	0.14	13.4	13.7		53461		2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.6	1.69	100		1.14	2.1	7.9

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	PDB ENTRY 3NIZ	1.53	53.78	56974	3041	99.01	0.18178	0.18033	0.2082	RANDOM	24.666

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]
-0.55			1.14		-0.59

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.518
r_dihedral_angle_4_deg	19.58
r_dihedral_angle_3_deg	13.981
r_dihedral_angle_1_deg	5.509
r_angle_refined_deg	1.563
r_angle_other_deg	0.935
r_symmetry_vdw_refined	0.301
r_nbd_refined	0.275
r_symmetry_vdw_other	0.213
r_nbtor_refined	0.182

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.518
r_dihedral_angle_4_deg	19.58
r_dihedral_angle_3_deg	13.981
r_dihedral_angle_1_deg	5.509
r_angle_refined_deg	1.563
r_angle_other_deg	0.935
r_symmetry_vdw_refined	0.301
r_nbd_refined	0.275
r_symmetry_vdw_other	0.213
r_nbtor_refined	0.182
r_nbd_other	0.178
r_symmetry_hbond_refined	0.161
r_xyhbond_nbd_refined	0.146
r_chiral_restr	0.098
r_nbtor_other	0.088
r_bond_refined_d	0.014
r_gen_planes_refined	0.008
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded