Experiment: 2J4S

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.6	52.64

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		2006-03-23	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	2.09	23.48	97.4	0.12	9.34	3.53		62273

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	2.09	2.11	83.7		0.45	2.04	3.21

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	2.1	21.78	62217	3151	99	0.193	0.19	0.243	RANDOM	27.74

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]
0.075			-0.127		0.052

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.206
r_dihedral_angle_4_deg	17.832
r_dihedral_angle_3_deg	16.512
r_dihedral_angle_1_deg	6.381
r_scangle_it	3.595
r_scbond_it	2.364
r_angle_refined_deg	1.555
r_mcangle_it	1.412
r_mcbond_it	0.84
r_nbtor_refined	0.313

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.206
r_dihedral_angle_4_deg	17.832
r_dihedral_angle_3_deg	16.512
r_dihedral_angle_1_deg	6.381
r_scangle_it	3.595
r_scbond_it	2.364
r_angle_refined_deg	1.555
r_mcangle_it	1.412
r_mcbond_it	0.84
r_nbtor_refined	0.313
r_symmetry_vdw_refined	0.23
r_nbd_refined	0.218
r_symmetry_hbond_refined	0.183
r_xyhbond_nbd_refined	0.164
r_chiral_restr	0.104
r_bond_refined_d	0.014
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