Experiment: 2AB1

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4	293	10 MG/ML PROTEIN, 2.1 M AMMONIUM SULFATE, 0.100 M SODIUM SUCCINATE, vapor diffusion, hanging drop, temperature 293K, pH 4.00

Crystal Properties
Matthews coefficient	Solvent content
2.2	44.3

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	MARMOSAIC 300 mm CCD	HORIZONTAL SAGITALLY FOCUSING 2ND BENT MONOCHROMATOR CRYSTAL, VERTICAL BENT FOCUSING MIRROR	2005-03-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID		APS	22-ID

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	2.6	50	99.1	0.106	10.348	7.4		7727

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	2.6	2.66	91.6		0.363	2.748	4.9

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	SAD	THROUGHOUT	2.59	48.45	7175	408	97.5	0.197	0.193	0.257	RANDOM	17.05

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]
-0.44			0.81		-0.37

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.103
r_dihedral_angle_3_deg	18.303
r_dihedral_angle_4_deg	17.425
r_dihedral_angle_1_deg	7.283
r_scangle_it	2.853
r_scbond_it	1.832
r_angle_refined_deg	1.644
r_mcangle_it	1.12
r_mcbond_it	0.649
r_nbtor_refined	0.308

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.103
r_dihedral_angle_3_deg	18.303
r_dihedral_angle_4_deg	17.425
r_dihedral_angle_1_deg	7.283
r_scangle_it	2.853
r_scbond_it	1.832
r_angle_refined_deg	1.644
r_mcangle_it	1.12
r_mcbond_it	0.649
r_nbtor_refined	0.308
r_nbd_refined	0.225
r_xyhbond_nbd_refined	0.209
r_symmetry_vdw_refined	0.173
r_symmetry_hbond_refined	0.151
r_chiral_restr	0.099
r_bond_refined_d	0.016
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_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