2NLV

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8	277	1.0M LiCl, 20.0% PEG-6000, 0.1M TRIS, pH 8.0, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.06	40.21

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	100	CCD	ADSC QUANTUM 315		2006-09-13	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.2	1.0000, 0.9795, 0.9792	ALS	8.2.2

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	1.3	29.099	98.2	0.062	0.062	7.9	3.6		52812			11.7

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	1.3	1.33	96.3		0.618	0.618	1.2	3.6	3797

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	MAD	THROUGHOUT	1.3	29.099	52745	2675	98.13	0.176	0.175	0.195	RANDOM	9.824

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]
0.01			0.29		-0.29

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.736
r_dihedral_angle_4_deg	21.174
r_dihedral_angle_3_deg	12.956
r_dihedral_angle_1_deg	6.642
r_scangle_it	5.631
r_scbond_it	3.917
r_mcangle_it	2.48
r_mcbond_it	2.003
r_angle_refined_deg	1.758
r_angle_other_deg	1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.736
r_dihedral_angle_4_deg	21.174
r_dihedral_angle_3_deg	12.956
r_dihedral_angle_1_deg	6.642
r_scangle_it	5.631
r_scbond_it	3.917
r_mcangle_it	2.48
r_mcbond_it	2.003
r_angle_refined_deg	1.758
r_angle_other_deg	1
r_mcbond_other	0.463
r_symmetry_vdw_refined	0.39
r_symmetry_vdw_other	0.31
r_nbd_refined	0.239
r_nbd_other	0.206
r_xyhbond_nbd_refined	0.193
r_nbtor_refined	0.18
r_symmetry_hbond_refined	0.151
r_chiral_restr	0.103
r_nbtor_other	0.087
r_bond_refined_d	0.018
r_gen_planes_refined	0.01
r_gen_planes_other	0.003
r_bond_other_d	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1808
Nucleic Acid Atoms
Solvent Atoms	296
Heterogen Atoms	4