Experiment: 2RFJ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2NXB	PDB entry 2NXB

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.20M Na/K tartrate, 20.0% PEG 3350, 10.0% Ethylene glycol, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.34	47.51

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	MARMOSAIC 225 mm CCD		2007-09-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA	0.97866	SLS	X10SA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	2.05	50.063	96.4	0.129	0.129	4.6	6.4	25870	24939

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.05	2.16	77.6		0.681	0.681	1	2.9	2857

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 2NXB	2.05	50.063	24883	24883	1249	96.38	0.194	0.194	0.191	0.259	RANDOM	22.732

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]
-0.79			0.54		0.25

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.254
r_dihedral_angle_3_deg	14.656
r_scangle_it	8.048
r_dihedral_angle_4_deg	7.217
r_scbond_it	6.922
r_dihedral_angle_1_deg	5.799
r_mcangle_it	4.772
r_mcbond_it	4.141
r_mcbond_other	1.974
r_angle_refined_deg	1.517

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.254
r_dihedral_angle_3_deg	14.656
r_scangle_it	8.048
r_dihedral_angle_4_deg	7.217
r_scbond_it	6.922
r_dihedral_angle_1_deg	5.799
r_mcangle_it	4.772
r_mcbond_it	4.141
r_mcbond_other	1.974
r_angle_refined_deg	1.517
r_angle_other_deg	0.993
r_symmetry_vdw_refined	0.295
r_symmetry_vdw_other	0.263
r_nbd_refined	0.193
r_nbtor_refined	0.185
r_nbd_other	0.178
r_xyhbond_nbd_refined	0.159
r_symmetry_hbond_refined	0.15
r_nbtor_other	0.091
r_chiral_restr	0.086
r_bond_refined_d	0.016
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001