Experiment: 4QZ5

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		2012-09-22	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	2.8	30	98.9	0.103	8.2		260912	258042	2	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	2.8	15	258042	245139	12903	98.99	0.196	0.19455	0.22354	RANDOM	64.5

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]
3.05		-1.38	-6.54		3

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.73
r_sphericity_free	29.41
r_sphericity_bonded	16.197
r_dihedral_angle_3_deg	15.031
r_dihedral_angle_4_deg	14.804
r_dihedral_angle_1_deg	5.266
r_long_range_B_refined	4.367
r_long_range_B_other	4.359
r_mcangle_it	4.013
r_mcangle_other	4.013

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.73
r_sphericity_free	29.41
r_sphericity_bonded	16.197
r_dihedral_angle_3_deg	15.031
r_dihedral_angle_4_deg	14.804
r_dihedral_angle_1_deg	5.266
r_long_range_B_refined	4.367
r_long_range_B_other	4.359
r_mcangle_it	4.013
r_mcangle_other	4.013
r_scangle_other	3.476
r_mcbond_it	2.971
r_mcbond_other	2.971
r_scbond_it	2.734
r_scbond_other	2.734
r_rigid_bond_restr	1.175
r_angle_refined_deg	0.921
r_angle_other_deg	0.834
r_chiral_restr	0.052
r_bond_refined_d	0.004
r_gen_planes_refined	0.003
r_bond_other_d	0.002
r_gen_planes_other	0.001