Experiment: 2Y1B

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.5		HANGING DROP: PROTEIN 11MG/ML MIXED WITH I3C 20 MM RESERVOIR: 1.8M AMMONIUM SULFATE, 0.1M SODIUM ACETATE PH 4.5, DROP: 1 MICROL AND 1 MICROL.

Crystal Properties
Matthews coefficient	Solvent content
1.92	36

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	CCD	MARMOSAIC 225 mm CCD	MIRROR 2 VERTICALLY FOCUSSING	2010-10-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X12	0.97791, 1.5	EMBL/DESY, HAMBURG	X12

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	19	99.6	0.08	11.5	3.5		7786			34

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	2.2	99.6		0.53	2.7	3.7

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	SAD	THROUGHOUT	NONE	2	48.25	7428	358	99.55	0.19913	0.19644	0.25752	RANDOM	24.541

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]
1.54	0.77		1.54		-2.31

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.947
r_dihedral_angle_4_deg	20.583
r_dihedral_angle_3_deg	17.598
r_dihedral_angle_1_deg	8.614
r_scangle_it	6.013
r_scbond_it	3.603
r_mcangle_it	2.37
r_angle_refined_deg	2.157
r_mcbond_it	1.248
r_angle_other_deg	1.048

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.947
r_dihedral_angle_4_deg	20.583
r_dihedral_angle_3_deg	17.598
r_dihedral_angle_1_deg	8.614
r_scangle_it	6.013
r_scbond_it	3.603
r_mcangle_it	2.37
r_angle_refined_deg	2.157
r_mcbond_it	1.248
r_angle_other_deg	1.048
r_mcbond_other	0.277
r_chiral_restr	0.119
r_bond_refined_d	0.022
r_gen_planes_refined	0.008
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded