Experiment: 4QVN

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.8	293	20 MM MGAC2, 13% MPD, PH 6.8, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K

Crystal Properties
Matthews coefficient	Solvent content
3.67	66.52

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	PIXEL	PSI PILATUS 6M		2013-09-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	1.0	SLS	X06SA

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	2.9	30	95.9	0.072	12.6		234652	225031	2	2

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	2.9	3	97.4		0.535	2

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 1RYP	2.9	15	225031	213779	11252	96.02	0.17716	0.17529	0.21271	RANDOM	78.791

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]
5.86		0.5	-9.12		2.23

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.668
r_sphericity_free	29.013
r_sphericity_bonded	21.155
r_dihedral_angle_3_deg	13.428
r_dihedral_angle_4_deg	12.719
r_long_range_B_refined	5.225
r_long_range_B_other	5.223
r_dihedral_angle_1_deg	4.972
r_mcangle_it	4.612
r_mcangle_other	4.612

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.668
r_sphericity_free	29.013
r_sphericity_bonded	21.155
r_dihedral_angle_3_deg	13.428
r_dihedral_angle_4_deg	12.719
r_long_range_B_refined	5.225
r_long_range_B_other	5.223
r_dihedral_angle_1_deg	4.972
r_mcangle_it	4.612
r_mcangle_other	4.612
r_scangle_other	4.172
r_mcbond_it	3.438
r_mcbond_other	3.438
r_scbond_it	3.28
r_scbond_other	3.28
r_rigid_bond_restr	0.996
r_angle_refined_deg	0.832
r_angle_other_deg	0.679
r_chiral_restr	0.048
r_bond_refined_d	0.004
r_gen_planes_refined	0.003
r_bond_other_d	0.002
r_gen_planes_other	0.001