Experiment: 4NAQ

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
3.15	60.94

Symmetry
Space Group	C 1 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray		CCD	NOIR-1			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 4.2.2		ALS	4.2.2

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	2.1	50					71538

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	2.1	50	71538	3795	99.52	0.1478	0.14511	0.19812	RANDOM	48.882

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]
0.66		-0.23	-0.17		-0.39

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.342
r_sphericity_free	23.41
r_sphericity_bonded	18.929
r_dihedral_angle_4_deg	18.081
r_dihedral_angle_3_deg	14.127
r_dihedral_angle_1_deg	5.904
r_scbond_it	4.146
r_mcangle_it	3.757
r_mcbond_it	3.066
r_rigid_bond_restr	2.422

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.342
r_sphericity_free	23.41
r_sphericity_bonded	18.929
r_dihedral_angle_4_deg	18.081
r_dihedral_angle_3_deg	14.127
r_dihedral_angle_1_deg	5.904
r_scbond_it	4.146
r_mcangle_it	3.757
r_mcbond_it	3.066
r_rigid_bond_restr	2.422
r_angle_refined_deg	1.278
r_chiral_restr	0.081
r_bond_refined_d	0.008
r_gen_planes_refined	0.006
r_gen_planes_other	0.001
r_bond_other_d
r_angle_other_deg
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other