1MQ4

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	9	293	PEG MME550, NaCl, Bicine, pH 9.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.56	51.89

Symmetry
Space Group	P 61 2 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	Synchrotron	2002-02-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.3	1.0	ALS	5.0.3

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	1.6	44	98	0.086	14.5	7.4	32234	28879	2	2	38.15

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)
	1.9	1.95	93		0.578			1557

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	1FOT	1.9	40	28879	25106	1337	98.45	0.229	0.22689	0.22454	0.27259	RANDOM	38.157

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]
-1.14	-0.57		-1.14		1.71

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.693
r_scangle_it	4.161
r_scbond_it	2.459
r_mcangle_it	1.612
r_angle_refined_deg	1.468
r_angle_other_deg	0.839
r_mcbond_it	0.821
r_symmetry_hbond_refined	0.693
r_symmetry_vdw_refined	0.467
r_symmetry_vdw_other	0.308

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.693
r_scangle_it	4.161
r_scbond_it	2.459
r_mcangle_it	1.612
r_angle_refined_deg	1.468
r_angle_other_deg	0.839
r_mcbond_it	0.821
r_symmetry_hbond_refined	0.693
r_symmetry_vdw_refined	0.467
r_symmetry_vdw_other	0.308
r_nbd_other	0.243
r_nbd_refined	0.203
r_xyhbond_nbd_refined	0.16
r_nbtor_other	0.091
r_chiral_restr	0.084
r_bond_refined_d	0.013
r_gen_planes_refined	0.007
r_gen_planes_other	0.003
r_bond_other_d	0.002