Experiment: 5F9J

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293.15	30% PEG 4000, 0.1M Tris-HCl pH 8.0, 0.2M lithium sulfate

Crystal Properties
Matthews coefficient	Solvent content
2.63	53.15

Symmetry
Space Group	P 1 21 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	ADSC QUANTUM 315		2015-09-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 12.3.1	0.73, 2.5	ALS	12.3.1

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	2.5	50	100	0.16	11.2	3.7		15320

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	2.5	2.59	100		0.71	2.2	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	MOLECULAR REPLACEMENT	THROUGHOUT	3MRE	2.51	50	14464	839	99.22	0.20328	0.19922	0.27581	RANDOM	25.756

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]
-0.01		0.01	-0.01		0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.019
r_dihedral_angle_4_deg	20.189
r_dihedral_angle_3_deg	16.104
r_dihedral_angle_1_deg	6.971
r_long_range_B_refined	4.22
r_long_range_B_other	4.219
r_scangle_other	2.726
r_mcangle_it	2.317
r_mcangle_other	2.316
r_scbond_it	1.6

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.019
r_dihedral_angle_4_deg	20.189
r_dihedral_angle_3_deg	16.104
r_dihedral_angle_1_deg	6.971
r_long_range_B_refined	4.22
r_long_range_B_other	4.219
r_scangle_other	2.726
r_mcangle_it	2.317
r_mcangle_other	2.316
r_scbond_it	1.6
r_scbond_other	1.6
r_angle_refined_deg	1.452
r_mcbond_it	1.382
r_mcbond_other	1.38
r_angle_other_deg	0.95
r_chiral_restr	0.082
r_bond_refined_d	0.011
r_gen_planes_refined	0.006
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded