Experiment: 2CKQ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1NW1	PDB ENTRY 1NW1

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		0.01 M MGCL2, 15% PEG 3350, 0.2 M NAF., pH 7.50

Crystal Properties
Matthews coefficient	Solvent content
3.64	65.9

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARRESEARCH		2005-10-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID		APS	22-ID

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	2.4	15	99.8	0.11	13.9	8.1		46369

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	2.4	2.5	99.1		0.57	3.2	6.1

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	PDB ENTRY 1NW1	2.4	15	41524	4638	99.9	0.219	0.214	0.259	RANDOM	35.66

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]
1.26			-2.86		1.6

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.536
r_dihedral_angle_3_deg	16.955
r_dihedral_angle_4_deg	16.331
r_dihedral_angle_1_deg	5.811
r_scangle_it	2.014
r_scbond_it	1.226
r_angle_refined_deg	1.225
r_mcangle_it	0.974
r_mcbond_it	0.568
r_nbtor_refined	0.306

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.536
r_dihedral_angle_3_deg	16.955
r_dihedral_angle_4_deg	16.331
r_dihedral_angle_1_deg	5.811
r_scangle_it	2.014
r_scbond_it	1.226
r_angle_refined_deg	1.225
r_mcangle_it	0.974
r_mcbond_it	0.568
r_nbtor_refined	0.306
r_symmetry_vdw_refined	0.214
r_nbd_refined	0.204
r_xyhbond_nbd_refined	0.131
r_chiral_restr	0.085
r_symmetry_hbond_refined	0.084
r_bond_refined_d	0.009
r_gen_planes_refined	0.004
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded