2V6N

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1UJ1	PDB ENTRY 1UJ1 CHAIN A

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6		6-8% PEG6000, 0.1 M MES PH 6.0, 3% MPD

Crystal Properties
Matthews coefficient	Solvent content
3.4	64

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	MARRESEARCH	BENT MIRROR	2006-08-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X13		EMBL/DESY, HAMBURG	X13

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	1.95	65	97.4	0.12	12.8	3.4		30270		2	27.95

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	1.95	2.02	96.8		0.44	2.4	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	PDB ENTRY 1UJ1 CHAIN A	1.98	64.55	28753	1528	95.6	0.166	0.164	0.211	RANDOM	33.05

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]
-0.51		1.45	1.18		0.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.362
r_dihedral_angle_4_deg	23.257
r_dihedral_angle_3_deg	13.385
r_dihedral_angle_1_deg	6.748
r_scangle_it	4.705
r_scbond_it	3.406
r_mcangle_it	2.124
r_angle_refined_deg	1.644
r_mcbond_it	1.403
r_nbtor_refined	0.308

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.362
r_dihedral_angle_4_deg	23.257
r_dihedral_angle_3_deg	13.385
r_dihedral_angle_1_deg	6.748
r_scangle_it	4.705
r_scbond_it	3.406
r_mcangle_it	2.124
r_angle_refined_deg	1.644
r_mcbond_it	1.403
r_nbtor_refined	0.308
r_nbd_refined	0.194
r_symmetry_vdw_refined	0.175
r_chiral_restr	0.168
r_xyhbond_nbd_refined	0.161
r_symmetry_hbond_refined	0.134
r_bond_refined_d	0.016
r_gen_planes_refined	0.006
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_refined
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