Experiment: 4I4W

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5	291	0.2M Ammonium sulphate, 22.5% PEG 8K, 0.1M HEPES, pH 7.5, VAPOR DIFFUSION, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.58	52.29

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					M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04		Diamond	I04

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.77	49.2	100	0.105	10.5	7.2		46011		2.5

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.77	1.82	100		0.718	0.718	1	6.7

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	MOLECULAR REPLACEMENT	THROUGHOUT	1.77	48.16	45945	43625	2319	99.95	0.18036	0.17812	0.222	RANDOM	26.926

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]
-2.11			2.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.646
r_dihedral_angle_4_deg	17.534
r_dihedral_angle_3_deg	15.185
r_scangle_it	7.554
r_dihedral_angle_1_deg	6.566
r_scbond_it	5.603
r_mcangle_it	3.188
r_mcbond_it	2.236
r_angle_refined_deg	2.031
r_angle_other_deg	0.948

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.646
r_dihedral_angle_4_deg	17.534
r_dihedral_angle_3_deg	15.185
r_scangle_it	7.554
r_dihedral_angle_1_deg	6.566
r_scbond_it	5.603
r_mcangle_it	3.188
r_mcbond_it	2.236
r_angle_refined_deg	2.031
r_angle_other_deg	0.948
r_chiral_restr	0.125
r_bond_refined_d	0.02
r_gen_planes_refined	0.011
r_bond_other_d	0.002
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_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded