Experiment: 1J2R

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	EVAPORATION	5.5	293	MPD, TRIS, acetate, NaCl, Lysine, pH 5.5, EVAPORATION, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.03	39.06

Symmetry
Space Group	P 21 21 2

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 4		2002-06-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1	0.934	ESRF	ID14-1

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	1.3	50.77	85.9	0.059	6.4	5.5	190258	163406		3	18.62

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	1.3	1.35	72.6		0.064		2.5	13256

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	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 1NBA and 1IM5	1.3	50.77	162173	155206	8200	85.89	0.14596	0.14499	0.16494	RANDOM	11.354

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]
-0.5			-0.03		0.53

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.611
r_scangle_it	3.092
r_scbond_it	1.926
r_angle_refined_deg	1.399
r_mcangle_it	1.263
r_angle_other_deg	0.83
r_mcbond_it	0.691
r_symmetry_vdw_other	0.271
r_nbd_other	0.253
r_nbd_refined	0.224

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.611
r_scangle_it	3.092
r_scbond_it	1.926
r_angle_refined_deg	1.399
r_mcangle_it	1.263
r_angle_other_deg	0.83
r_mcbond_it	0.691
r_symmetry_vdw_other	0.271
r_nbd_other	0.253
r_nbd_refined	0.224
r_symmetry_vdw_refined	0.19
r_symmetry_hbond_refined	0.18
r_xyhbond_nbd_refined	0.168
r_chiral_restr	0.083
r_nbtor_other	0.083
r_gen_planes_other	0.012
r_bond_refined_d	0.01
r_gen_planes_refined	0.008
r_bond_other_d	0.002
r_dihedral_angle_2_deg
r_xyhbond_nbd_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded