2AW3

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1L5V	pdb entry 1L5V

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	PEG4000, LITHIUM CHLORIDE, TRIS(HYDROXYMETHIL) AMINOMETHANE, MALTOPENTAOSE, LITHIUM SULPHATE, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K

Crystal Properties
Matthews coefficient	Solvent content
2.4	48.8

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	100	CCD	MARRESEARCH			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ELETTRA BEAMLINE 5.2R	1.2	ELETTRA	5.2R

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	2.2	111.8		0.252	7.4	4.6	90262	88185			28.96

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	2.2	2.32			0.852	1.9	4.6	12149

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	pdb entry 1L5V	2.2	15	83713	4396	98.02	0.17848	0.1755	0.23598	RANDOM	28.135

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]
0.18			0.04		-0.21

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.758
r_scangle_it	4.41
r_scbond_it	2.649
r_angle_refined_deg	1.775
r_mcangle_it	1.667
r_angle_other_deg	1.113
r_mcbond_it	0.897
r_symmetry_vdw_other	0.28
r_nbd_other	0.258
r_symmetry_hbond_refined	0.233

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.758
r_scangle_it	4.41
r_scbond_it	2.649
r_angle_refined_deg	1.775
r_mcangle_it	1.667
r_angle_other_deg	1.113
r_mcbond_it	0.897
r_symmetry_vdw_other	0.28
r_nbd_other	0.258
r_symmetry_hbond_refined	0.233
r_nbd_refined	0.217
r_symmetry_vdw_refined	0.185
r_xyhbond_nbd_refined	0.176
r_chiral_restr	0.126
r_nbtor_other	0.092
r_bond_refined_d	0.022
r_gen_planes_refined	0.009
r_gen_planes_other	0.005
r_bond_other_d	0.003