Experiment: 1MQB

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	Ethylene Glycol, PEG 10K, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.4	48.75

Symmetry
Space Group	P 32 2 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 4	synchrotron	2001-12-12	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 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	2.3	40	98	0.057	0.057	11.5	4.1	36207	35483	2	2	44.66

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)
	2.3	2.36	0.78		0.485	0.485	2	3.8	1662

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	1JPA	2.3	40	35483	30548	848	93.7	0.237	0.23619	0.23556	0.28833	RANDOM	44.668

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]
0.89	0.44		0.89		-1.33

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	8.46
r_scangle_it	3.579
r_scbond_it	2.079
r_angle_refined_deg	1.695
r_mcangle_it	1.523
r_angle_other_deg	0.895
r_mcbond_it	0.831
r_symmetry_vdw_other	0.245
r_nbd_other	0.234
r_nbd_refined	0.221

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	8.46
r_scangle_it	3.579
r_scbond_it	2.079
r_angle_refined_deg	1.695
r_mcangle_it	1.523
r_angle_other_deg	0.895
r_mcbond_it	0.831
r_symmetry_vdw_other	0.245
r_nbd_other	0.234
r_nbd_refined	0.221
r_symmetry_hbond_refined	0.184
r_symmetry_vdw_refined	0.173
r_xyhbond_nbd_refined	0.154
r_chiral_restr	0.098
r_nbtor_other	0.091
r_bond_refined_d	0.019
r_gen_planes_refined	0.007
r_bond_other_d	0.002
r_gen_planes_other	0.002