Experiment: 4UFW

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6		0.2M AS, 25% PEG 3350, 0.1M BIS-TRIS PH 6.0

Crystal Properties
Matthews coefficient	Solvent content
2.22	44.5

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	PIXEL	DECTRIS PILATUS 6M		2011-12-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I24		Diamond	I24

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	1.5	31	99.2	0.13	8.4	5.9		199533		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	1.5	1.58	71.4		0.71	1.7	4

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	OTHER	THROUGHOUT	NONE	1.5	100.73	189382	10013	99.06	0.21678	0.21444	0.26101	RANDOM	16.975

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]
-0.13			-0.14		0.28

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.332
r_dihedral_angle_3_deg	15.592
r_dihedral_angle_4_deg	14.963
r_dihedral_angle_1_deg	6.636
r_mcangle_it	2.3
r_angle_refined_deg	2.106
r_scbond_it	2.097
r_mcbond_it	1.561
r_chiral_restr	0.153
r_bond_refined_d	0.021

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.332
r_dihedral_angle_3_deg	15.592
r_dihedral_angle_4_deg	14.963
r_dihedral_angle_1_deg	6.636
r_mcangle_it	2.3
r_angle_refined_deg	2.106
r_scbond_it	2.097
r_mcbond_it	1.561
r_chiral_restr	0.153
r_bond_refined_d	0.021
r_gen_planes_refined	0.013
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
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