Experiment: 1Q9X

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5	298	PEG 350MME, Calcium chloride, Tris-HCl, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 6.50

Crystal Properties
Matthews coefficient	Solvent content
2.89	57.4

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	100	CCD	ADSC QUANTUM 4		2002-09-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X26C		NSLS	X26C

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	2.69	47	94.7	0.113	19.1	4.8		137338

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.69	2.8	73.3		0.434	1.8

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	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 1CLQ	2.69	47	142376	130465	6841	94.7	0.21879	0.21512	0.2879	RANDOM	22.067

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]
-2.45		0.02	2.28		0.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.509
r_scangle_it	2.295
r_angle_refined_deg	1.535
r_scbond_it	1.456
r_mcangle_it	0.819
r_mcbond_it	0.417
r_metal_ion_refined	0.233
r_nbd_refined	0.229
r_symmetry_vdw_refined	0.229
r_symmetry_hbond_refined	0.212

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.509
r_scangle_it	2.295
r_angle_refined_deg	1.535
r_scbond_it	1.456
r_mcangle_it	0.819
r_mcbond_it	0.417
r_metal_ion_refined	0.233
r_nbd_refined	0.229
r_symmetry_vdw_refined	0.229
r_symmetry_hbond_refined	0.212
r_xyhbond_nbd_refined	0.189
r_chiral_restr	0.106
r_bond_refined_d	0.013
r_gen_planes_refined	0.005
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded