Experiment: 2CL5

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1H1D	PDB ENTRY 1H1D

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		8% PEG6K, 0.1 M MES PH 6.0

Crystal Properties
Matthews coefficient	Solvent content
2.6	53

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	110	CCD	ADSC CCD			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4		ESRF	ID14-4

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	1.6	24.42	99.9	0.05	21.6	3.5		67299

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	1.6	1.64	98.2		0.4	3.2

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 1H1D	1.6	62.02	63648	3396	100	0.151	0.149	0.178	RANDOM	15.37

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]
0.7		-0.54	-1.06		0.34

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.487
r_scangle_it	3.846
r_scbond_it	2.376
r_angle_refined_deg	1.74
r_mcangle_it	1.514
r_angle_other_deg	0.908
r_mcbond_it	0.867
r_symmetry_vdw_other	0.283
r_nbd_other	0.247
r_nbd_refined	0.222

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.487
r_scangle_it	3.846
r_scbond_it	2.376
r_angle_refined_deg	1.74
r_mcangle_it	1.514
r_angle_other_deg	0.908
r_mcbond_it	0.867
r_symmetry_vdw_other	0.283
r_nbd_other	0.247
r_nbd_refined	0.222
r_symmetry_hbond_refined	0.159
r_xyhbond_nbd_refined	0.158
r_symmetry_vdw_refined	0.155
r_chiral_restr	0.117
r_nbtor_other	0.079
r_bond_refined_d	0.015
r_gen_planes_refined	0.009
r_gen_planes_other	0.004
r_bond_other_d	0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
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