Experiment: 2CLQ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
in silico model	Other		HOMOLOGY MODEL

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				25% PEG3350 0.17M, (NH4)2SO4 15% GLYCEROL

Crystal Properties
Matthews coefficient	Solvent content
2.8	56.8

Symmetry
Space Group	P 65 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	MARRESEARCH	MIRRORS	2005-10-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA		SLS	X10SA

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	2.3	47	99.3	0.1	17.7	14.9		35817

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	2.3	2.39	93.9		0.59	1.9	3.4

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	HOMOLOGY MODEL	2.3	50	33893	1778	99.3	0.204	0.201	0.257	RANDOM	31.17

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]
0.4	0.2		0.4		-0.59

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.336
r_dihedral_angle_4_deg	23.144
r_dihedral_angle_3_deg	17.836
r_scangle_it	8.936
r_scbond_it	7.76
r_dihedral_angle_1_deg	6.081
r_mcangle_it	3.995
r_mcbond_it	2.899
r_angle_refined_deg	1.526
r_angle_other_deg	1.017

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.336
r_dihedral_angle_4_deg	23.144
r_dihedral_angle_3_deg	17.836
r_scangle_it	8.936
r_scbond_it	7.76
r_dihedral_angle_1_deg	6.081
r_mcangle_it	3.995
r_mcbond_it	2.899
r_angle_refined_deg	1.526
r_angle_other_deg	1.017
r_symmetry_vdw_other	0.232
r_nbd_refined	0.215
r_nbd_other	0.191
r_nbtor_refined	0.179
r_xyhbond_nbd_refined	0.168
r_symmetry_vdw_refined	0.166
r_symmetry_hbond_refined	0.149
r_nbtor_other	0.092
r_chiral_restr	0.088
r_bond_refined_d	0.014
r_gen_planes_refined	0.006
r_bond_other_d	0.002
r_gen_planes_other	0.002
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_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