Experiment: 1MUU

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.6	323	8% MPD, 100 mM Na acetate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 323K

Crystal Properties
Matthews coefficient	Solvent content
2.74	55.16

Symmetry
Space Group	P 43

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 4			M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.97934, 0.97947, 0.94225	APS	19-ID

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	50	98.5			128981	128981

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2	2.103	90.2

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	2.02	50	128981	6829	99.1	0.20999	0.20872	0.23442	RANDOM	18.58

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]
-0.02			-0.02		0.04

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	17.007
r_dihedral_angle_1_deg	3.371
r_scangle_it	2.789
r_scbond_it	1.702
r_angle_refined_deg	1.428
r_mcangle_it	1.012
r_mcbond_it	0.534
r_chiral_restr	0.08
r_bond_refined_d	0.012
r_bond_other_d

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	17.007
r_dihedral_angle_1_deg	3.371
r_scangle_it	2.789
r_scbond_it	1.702
r_angle_refined_deg	1.428
r_mcangle_it	1.012
r_mcbond_it	0.534
r_chiral_restr	0.08
r_bond_refined_d	0.012
r_bond_other_d
r_angle_other_deg
r_gen_planes_refined
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded