Experiment: 4ANJ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				5% PEG 8000, 50 MM MES PH 5.5, 100 MM NH4SO4, 20 MM MGCL2, 20 MM NACL AND 3 % PROPAN-2-OL

Crystal Properties
Matthews coefficient	Solvent content
3.04	59.54

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	100	CCD	ADSC QUANTUM 315r		2009-04-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SOLEIL BEAMLINE PROXIMA 1		SOLEIL	PROXIMA 1

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	2.6	48.8	100	0.11	7.2	4.8		51178		2

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	2.6	48.8	100		0.43	2	4.8

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 ENTRIES 2V26, 3DQA	2.6	137.36	48581	2595	99.98	0.24126	0.23874	0.28754	RANDOM	23.874

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]
-0.82		-0.66	1.98		-1.78

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.695
r_dihedral_angle_4_deg	17.892
r_dihedral_angle_3_deg	16.262
r_dihedral_angle_1_deg	4.983
r_scangle_it	1.201
r_angle_refined_deg	1.038
r_scbond_it	0.721
r_mcangle_it	0.585
r_mcbond_it	0.326
r_symmetry_hbond_refined	0.323

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.695
r_dihedral_angle_4_deg	17.892
r_dihedral_angle_3_deg	16.262
r_dihedral_angle_1_deg	4.983
r_scangle_it	1.201
r_angle_refined_deg	1.038
r_scbond_it	0.721
r_mcangle_it	0.585
r_mcbond_it	0.326
r_symmetry_hbond_refined	0.323
r_nbtor_refined	0.297
r_nbd_refined	0.192
r_symmetry_vdw_refined	0.17
r_xyhbond_nbd_refined	0.118
r_chiral_restr	0.07
r_metal_ion_refined	0.054
r_bond_refined_d	0.007
r_gen_planes_refined	0.003
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_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