1L6M

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1QQS	PDB ENTRY 1QQS

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7	298	PEG 8000, ammonium sulphate, glycerol, PIPES, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K, pH 7.00

Crystal Properties
Matthews coefficient	Solvent content
3.07	59.93

Symmetry
Space Group	P 41 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			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.1		ALS	5.0.1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.4	19.76	96.5	0.057				29626

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 ENTRY 1QQS	2.4	19.76	30746	28156	1470	96.52	0.23376	0.23248	0.25818	RANDOM	38.184

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]
0.04			0.04		-0.07

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	22.522
r_scangle_it	3.58
r_dihedral_angle_1_deg	2.728
r_angle_refined_deg	2.236
r_scbond_it	2.113
r_mcangle_it	1.911
r_mcbond_it	1.023
r_nbd_refined	0.257
r_symmetry_vdw_refined	0.215
r_xyhbond_nbd_refined	0.134

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	22.522
r_scangle_it	3.58
r_dihedral_angle_1_deg	2.728
r_angle_refined_deg	2.236
r_scbond_it	2.113
r_mcangle_it	1.911
r_mcbond_it	1.023
r_nbd_refined	0.257
r_symmetry_vdw_refined	0.215
r_xyhbond_nbd_refined	0.134
r_symmetry_hbond_refined	0.092
r_bond_refined_d	0.023
r_gen_planes_refined	0.017
r_bond_other_d
r_angle_other_deg
r_chiral_restr
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded