Experiment: 2ATF

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	273	10 MG/ML PROTEIN, 20% MPEG 5K, 0.16 M CALCIUM CHLORIDE, 0.10 M MES, pH 6.0, vapor diffusion, hanging drop, temperature 273K

Crystal Properties
Matthews coefficient	Solvent content
2.2	43.6

Symmetry
Space Group	P 43 21 2

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	PAIR OF BIMORPH, RHODIUM COATED KIRKPATRICK-BAEZ MIRRORS	2005-08-09	M	MAD
2	1
3	1

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-D	0.97915, 0.97933, 0.96392	APS	23-ID-D

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	1.75	50	100	0.118	15.888	14.2		21529

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)
	1.75	1.79	100		0.27	5.25	13.8

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	MAD	THROUGHOUT	1.75	33.86	20362	1101	100	0.18071	0.17885	0.21555	RANDOM	19.118

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.991
r_dihedral_angle_4_deg	19.865
r_dihedral_angle_3_deg	13.481
r_dihedral_angle_1_deg	6.338
r_scangle_it	4.429
r_scbond_it	2.971
r_mcangle_it	2.019
r_angle_refined_deg	1.764
r_mcbond_it	1.4
r_nbtor_refined	0.309

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.991
r_dihedral_angle_4_deg	19.865
r_dihedral_angle_3_deg	13.481
r_dihedral_angle_1_deg	6.338
r_scangle_it	4.429
r_scbond_it	2.971
r_mcangle_it	2.019
r_angle_refined_deg	1.764
r_mcbond_it	1.4
r_nbtor_refined	0.309
r_nbd_refined	0.215
r_symmetry_vdw_refined	0.179
r_xyhbond_nbd_refined	0.161
r_chiral_restr	0.152
r_symmetry_hbond_refined	0.116
r_bond_refined_d	0.02
r_gen_planes_refined	0.009
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