Experiment: 5E4J

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	279	60% AS/360 mM Na,K phosphate/100 mM Na phosphate, pH 6.5

Crystal Properties
Matthews coefficient	Solvent content
4.08	69.83

Symmetry
Space Group	P 31 2 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 315r		2012-09-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1	0.9763	ESRF	ID23-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	2.54	48.15	99.8	0.146	0.14	3.5	6.9		38533

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	2.54	2.68	99.8		0.56	1.2	7.1

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		THROUGHOUT	2.54	48.15	31097	1656	99.69	0.19306	0.19115	0.22903	RANDOM	59.392

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]
-0.67	-0.34		-0.67		2.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.71
r_dihedral_angle_4_deg	17.151
r_dihedral_angle_3_deg	15.703
r_dihedral_angle_1_deg	6.06
r_long_range_B_refined	4.436
r_long_range_B_other	4.434
r_scangle_other	2.455
r_mcangle_other	2.135
r_mcangle_it	2.133
r_scbond_it	1.537

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.71
r_dihedral_angle_4_deg	17.151
r_dihedral_angle_3_deg	15.703
r_dihedral_angle_1_deg	6.06
r_long_range_B_refined	4.436
r_long_range_B_other	4.434
r_scangle_other	2.455
r_mcangle_other	2.135
r_mcangle_it	2.133
r_scbond_it	1.537
r_scbond_other	1.499
r_angle_refined_deg	1.391
r_mcbond_it	1.262
r_mcbond_other	1.257
r_angle_other_deg	0.778
r_chiral_restr	0.164
r_bond_refined_d	0.007
r_gen_planes_refined	0.005
r_bond_other_d	0.001
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