Experiment: 2REJ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5	293	0.1 M Na acetate pH 5.0, 18% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.9	57.62

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		CCD	MAR CCD 165 mm		2006-12-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE BW7A	0.90	EMBL/DESY, HAMBURG	BW7A

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	2.5	20		0.222		3.4		22282

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	2.6	20	21123	1158	98.92	0.29889	0.29563	0.35867	RANDOM	31.398

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]
-2.01		-0.46	-1.28		3.29

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	43.813
r_dihedral_angle_4_deg	21.698
r_dihedral_angle_3_deg	18.346
r_dihedral_angle_1_deg	4.983
r_angle_refined_deg	1.301
r_scangle_it	0.487
r_mcangle_it	0.311
r_scbond_it	0.307
r_nbtor_refined	0.292
r_nbd_refined	0.201

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	43.813
r_dihedral_angle_4_deg	21.698
r_dihedral_angle_3_deg	18.346
r_dihedral_angle_1_deg	4.983
r_angle_refined_deg	1.301
r_scangle_it	0.487
r_mcangle_it	0.311
r_scbond_it	0.307
r_nbtor_refined	0.292
r_nbd_refined	0.201
r_mcbond_it	0.173
r_xyhbond_nbd_refined	0.117
r_chiral_restr	0.094
r_symmetry_vdw_refined	0.071
r_bond_refined_d	0.009
r_gen_planes_refined	0.002
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_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded