Experiment: 2NLX

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	298	Drops containing equal volume of 26 mg/ml protein solution mixed with the precipitant solution containing 1.5 M ammonium sulfate, 50 mM sodium citrate, 1% w/v t-butanol, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.5	50.8

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	110	CCD	ADSC QUANTUM 315	Vertical focusing mirror	2004-05-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-1	0.954	SSRL	BL9-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.7	24.88	10.09			29677	29677	1	1

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.7	24.88	10

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	SAD	THROUGHOUT	2.7	24.88	28719	27537	1182	96.77	0.20681	0.20482	0.25417	RANDOM	33.31

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]
0.64			-1.1		0.47

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.822
r_dihedral_angle_4_deg	19.539
r_dihedral_angle_3_deg	18.38
r_scangle_it	14.419
r_scbond_it	11.706
r_dihedral_angle_1_deg	7.998
r_mcangle_it	7.691
r_mcbond_it	5.435
r_angle_refined_deg	1.706
r_symmetry_hbond_refined	0.572

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.822
r_dihedral_angle_4_deg	19.539
r_dihedral_angle_3_deg	18.38
r_scangle_it	14.419
r_scbond_it	11.706
r_dihedral_angle_1_deg	7.998
r_mcangle_it	7.691
r_mcbond_it	5.435
r_angle_refined_deg	1.706
r_symmetry_hbond_refined	0.572
r_nbd_refined	0.339
r_nbtor_refined	0.339
r_symmetry_vdw_refined	0.314
r_xyhbond_nbd_refined	0.275
r_xyhbond_nbd_other	0.227
r_chiral_restr	0.146
r_bond_refined_d	0.015
r_gen_planes_refined	0.012
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	7236
Nucleic Acid Atoms
Solvent Atoms	158
Heterogen Atoms