Experiment: 4RWT

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	20% PGE3350, 0.2M Magnesium acetate, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
1.64	24.98

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	93	CCD	MARMOSAIC 225 mm CCD		2014-07-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-F	0.97872	APS	21-ID-F

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.98	51.07	97.47				25186	2	1

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3	3.078	97.55

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.98	51.07	24052	23898	1288	97.46	0.24865	0.24818	0.25	0.2572	0.26	RANDOM	50.34

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]
-2.63	-1.16	-1.18	-1.15	0.72	3.3

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.844
r_dihedral_angle_3_deg	19.945
r_dihedral_angle_4_deg	19.562
r_dihedral_angle_1_deg	5.481
r_angle_refined_deg	1.289
r_symmetry_vdw_refined	0.343
r_nbtor_refined	0.317
r_nbd_refined	0.264
r_xyhbond_nbd_refined	0.245
r_symmetry_hbond_refined	0.129

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.844
r_dihedral_angle_3_deg	19.945
r_dihedral_angle_4_deg	19.562
r_dihedral_angle_1_deg	5.481
r_angle_refined_deg	1.289
r_symmetry_vdw_refined	0.343
r_nbtor_refined	0.317
r_nbd_refined	0.264
r_xyhbond_nbd_refined	0.245
r_symmetry_hbond_refined	0.129
r_chiral_restr	0.087
r_bond_refined_d	0.01
r_gen_planes_refined	0.003
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_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
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