Experiment: 4QBZ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.8	293	12%(w/v) PEG3350, 0.1M sodium citrate, 0.3M potassium formate, pH 4.8, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.56	51.9

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	95	CCD	ADSC QUANTUM 270		2013-05-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PHOTON FACTORY BEAMLINE AR-NE3A	1.0000	Photon Factory	AR-NE3A

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	50	99.5	0.111	19.4	3.7		124522

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	MOLECULAR REPLACEMENT	THROUGHOUT	2	26.38	118767	6273	99.08	0.21217	0.20944	0.26416	RANDOM	39.182

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

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.05
r_dihedral_angle_4_deg	17.653
r_dihedral_angle_3_deg	16.544
r_long_range_B_other	7.54
r_long_range_B_refined	7.537
r_dihedral_angle_1_deg	7.349
r_scangle_other	6.005
r_mcangle_it	4.518
r_mcangle_other	4.518
r_scbond_it	4.114

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.05
r_dihedral_angle_4_deg	17.653
r_dihedral_angle_3_deg	16.544
r_long_range_B_other	7.54
r_long_range_B_refined	7.537
r_dihedral_angle_1_deg	7.349
r_scangle_other	6.005
r_mcangle_it	4.518
r_mcangle_other	4.518
r_scbond_it	4.114
r_scbond_other	4.114
r_mcbond_it	3.397
r_mcbond_other	3.396
r_angle_refined_deg	1.943
r_angle_other_deg	1.132
r_chiral_restr	0.108
r_gen_planes_refined	0.01
r_bond_refined_d	0.009
r_gen_planes_other	0.005
r_bond_other_d	0.003
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