Experiment: 2AG1

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.8	298	PEG 200, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.6	52.2

Symmetry
Space Group	P 31 2 1

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	MARRESEARCH		2005-03-14	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE BW7A	0.9793, 0.9801, 0.9393	EMBL/DESY, HAMBURG	BW7A

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	2.5	35	99.5	0.095	0.082	12.5	4	157089	156247	2	2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.5	2.7	99.8

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	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	MAD	THROUGHOUT	2.58	24.82	2.5	82005	76469	4037	100	0.214	0.21328	0.2116	0.24496	RANDOM	31.673

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]
1.53	0.77		1.53		-2.3

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.318
r_dihedral_angle_4_deg	22.326
r_dihedral_angle_3_deg	18.01
r_dihedral_angle_1_deg	6.238
r_scangle_it	1.623
r_angle_refined_deg	1.515
r_scbond_it	1.419
r_symmetry_vdw_refined	0.472
r_mcangle_it	0.462
r_mcbond_it	0.401

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.318
r_dihedral_angle_4_deg	22.326
r_dihedral_angle_3_deg	18.01
r_dihedral_angle_1_deg	6.238
r_scangle_it	1.623
r_angle_refined_deg	1.515
r_scbond_it	1.419
r_symmetry_vdw_refined	0.472
r_mcangle_it	0.462
r_mcbond_it	0.401
r_symmetry_hbond_refined	0.33
r_nbtor_refined	0.312
r_metal_ion_refined	0.299
r_nbd_refined	0.22
r_xyhbond_nbd_refined	0.165
r_chiral_restr	0.102
r_bond_refined_d	0.014
r_gen_planes_refined	0.005
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_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