Experiment: 3SLC

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2IIR	PDB ENTRY 2IIR

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	UNDER-OIL MICROBATCH	7.5	298	0.1M HEPES, 30%(w/v) PEG 4000, 0.2M Calcium Chloride, pH 7.5, UNDER-OIL MICROBATCH, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.23	44.96

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 283.159	�� = 90
b = 62.168	�� = 93.57
c = 91.695	�� = 90

Symmetry
Space Group	C 1 2 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MARRESEARCH	Mirror	2009-09-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	BRUKER AXS MICROSTAR	1.54

Data Collection

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	2.7	50	96.9	0.138		2.8	43980	42614

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	2.7	2.8	84.5		0.558	2.06	1.9	4322

Refinement

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 2IIR	2.7	50	44122	40430	2151	96.54	0.224	0.22082	0.28324	RANDOM	43.703

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]
-0.39		-0.19	1.03		-0.67

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.157
r_dihedral_angle_4_deg	19.418
r_dihedral_angle_3_deg	15.382
r_dihedral_angle_1_deg	5.024
r_angle_refined_deg	0.977
r_scangle_it	0.756
r_scbond_it	0.43
r_mcangle_it	0.309
r_mcbond_it	0.162
r_chiral_restr	0.066

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.157
r_dihedral_angle_4_deg	19.418
r_dihedral_angle_3_deg	15.382
r_dihedral_angle_1_deg	5.024
r_angle_refined_deg	0.977
r_scangle_it	0.756
r_scbond_it	0.43
r_mcangle_it	0.309
r_mcbond_it	0.162
r_chiral_restr	0.066
r_bond_refined_d	0.006
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	11736
Nucleic Acid Atoms
Solvent Atoms	204
Heterogen Atoms	16

Software

Software
Software Name	Purpose
MAR345dtb	data collection
PHASER	phasing
REFMAC	refinement
HKL-2000	data reduction
SCALEPACK	data scaling

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.