Experiment: 2QCU

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	0.1 M di-Ammonium hydrogen phosphate, 0.1 M Tris-HCl pH 8.5, 12 % w/v PEG MME 550, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K

Crystal Properties
Matthews coefficient	Solvent content
2.75	55.3

Symmetry
Space Group	I 2 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 225 mm CCD			M	SINGLE WAVELENGTH
2	1	x-ray	100	CCD	MARMOSAIC 300 mm CCD			M	MAD
3	1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	1.7	50	99.4	0.061	11.8	9		136571

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)
	1.7	1.76	98.1		0.712		5.1

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	MAD	THROUGHOUT	1.75	10	118338	6272	99.54	0.20564	0.20381	0.23998	RANDOM	30.653

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			0.02		-0.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.356
r_dihedral_angle_3_deg	18.183
r_dihedral_angle_4_deg	17.041
r_dihedral_angle_1_deg	14.085
r_scangle_it	6.223
r_scbond_it	4.344
r_mcangle_it	3.034
r_mcbond_it	2.108
r_angle_refined_deg	1.74
r_nbtor_refined	0.326

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.356
r_dihedral_angle_3_deg	18.183
r_dihedral_angle_4_deg	17.041
r_dihedral_angle_1_deg	14.085
r_scangle_it	6.223
r_scbond_it	4.344
r_mcangle_it	3.034
r_mcbond_it	2.108
r_angle_refined_deg	1.74
r_nbtor_refined	0.326
r_symmetry_vdw_refined	0.288
r_nbd_refined	0.253
r_chiral_restr	0.251
r_symmetry_hbond_refined	0.25
r_xyhbond_nbd_refined	0.167
r_gen_planes_refined	0.019
r_bond_refined_d	0.011
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_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded