Experiment: 2FRV

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.6		pH 6.6

Crystal Properties
Matthews coefficient	Solvent content
2.8	56.14

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	120	IMAGE PLATE	MARRESEARCH		1994-06-16	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID2		ESRF	ID2

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	2.54	29.36	92.5	0.066	7.5	1.7		174383		4	7.3

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)
	2.54	2.84	87.4		0.151	4	1.57

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	R-FREE	PDB ENTRY 1FRV, MOLECULE 1	2.54	8	174383	168740	8434	92.5	0.225	0.202	0.201	0.219	RANDOM	9.2

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]

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	30.5
p_staggered_tor	21.3
p_scangle_it	3.05
p_planar_tor	2.6
p_scbond_it	1.99
p_mcangle_it	1.93
p_mcbond_it	1.16
p_multtor_nbd	0.208
p_singtor_nbd	0.203
p_xyhbond_nbd	0.181

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	30.5
p_staggered_tor	21.3
p_scangle_it	3.05
p_planar_tor	2.6
p_scbond_it	1.99
p_mcangle_it	1.93
p_mcbond_it	1.16
p_multtor_nbd	0.208
p_singtor_nbd	0.203
p_xyhbond_nbd	0.181
p_chiral_restr	0.169
p_planar_d	0.057
p_angle_d	0.044
p_bond_d	0.016
p_plane_restr	0.014
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor