Experiment: 2XUU

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2W4K	PDB ENTRY 2W4K

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.5		0.2 M LISO4 0.1 M BIS-TRIS PH 5.5 25% PEG 4000 0.002% NAN3

Crystal Properties
Matthews coefficient	Solvent content
2.41	49.05

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	MIRRORS	2009-04-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-2		ESRF	ID23-2

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	1.8	30.41	100	0.11	9.3	4		34469		2.5	16.5

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	1.8	1.9	99.9		0.56	2.5	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	PDB ENTRY 2W4K	1.8	60.36	32678	1736	99.94	0.1789	0.17638	0.22583	RANDOM	20.11

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]
-0.56			-0.78		1.34

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.809
r_dihedral_angle_4_deg	20.884
r_dihedral_angle_3_deg	16.442
r_dihedral_angle_1_deg	6.055
r_scangle_it	5.774
r_scbond_it	3.59
r_mcangle_it	2.294
r_angle_refined_deg	2.009
r_mcbond_it	1.323
r_chiral_restr	0.163

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.809
r_dihedral_angle_4_deg	20.884
r_dihedral_angle_3_deg	16.442
r_dihedral_angle_1_deg	6.055
r_scangle_it	5.774
r_scbond_it	3.59
r_mcangle_it	2.294
r_angle_refined_deg	2.009
r_mcbond_it	1.323
r_chiral_restr	0.163
r_bond_refined_d	0.026
r_gen_planes_refined	0.011
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
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