Data quality metrics extracted from 3sc4.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "9ca89674b712a2cf4e22eb2c346f73c9",
  "space_group_name": "P 65",
  "unit_cell": {
    "a": 111.49,
    "b": 111.49,
    "c": 124.88,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97740],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.28,2.50],
    "number_observations_unique": 30423,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.101
      },
      {
        "type": "I/SigI",
        "value": 21.890
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 9.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.56,2.50],
      "number_observations": 20686,
      "number_observations_unique": 2240,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.564
        },
        {
          "type": "I/SigI",
          "value": 4.4
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 9.2
        }
      ]
    },
    {
      "resolution_limits": [2.64,2.56],
      "number_observations": 20362,
      "number_observations_unique": 2182,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.465
        },
        {
          "type": "I/SigI",
          "value": 5.4
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.71,2.64],
      "number_observations": 19735,
      "number_observations_unique": 2145,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.439
        },
        {
          "type": "I/SigI",
          "value": 6.2
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.80,2.71],
      "number_observations": 19502,
      "number_observations_unique": 2063,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.338
        },
        {
          "type": "I/SigI",
          "value": 7.3
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.89,2.80],
      "number_observations": 19239,
      "number_observations_unique": 2021,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.284
        },
        {
          "type": "I/SigI",
          "value": 8.9
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.99,2.89],
      "number_observations": 18357,
      "number_observations_unique": 1932,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.230
        },
        {
          "type": "I/SigI",
          "value": 10.8
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.10,2.99],
      "number_observations": 17866,
      "number_observations_unique": 1875,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.168
        },
        {
          "type": "I/SigI",
          "value": 14.3
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.23,3.10],
      "number_observations": 17020,
      "number_observations_unique": 1786,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "I/SigI",
          "value": 17.4
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.37,3.23],
      "number_observations": 16629,
      "number_observations_unique": 1746,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 20.7
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.54,3.37],
      "number_observations": 14871,
      "number_observations_unique": 1632,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "I/SigI",
          "value": 25.5
        },
        {
          "type": "Completeness",
          "value": 99.50
        }
      ]
    },
    {
      "resolution_limits": [3.73,3.54],
      "number_observations": 13984,
      "number_observations_unique": 1583,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "I/SigI",
          "value": 29.4
        },
        {
          "type": "Completeness",
          "value": 98.90
        }
      ]
    },
    {
      "resolution_limits": [3.95,3.73],
      "number_observations": 12736,
      "number_observations_unique": 1455,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 34.2
        },
        {
          "type": "Completeness",
          "value": 98.20
        }
      ]
    },
    {
      "resolution_limits": [4.23,3.95],
      "number_observations": 13045,
      "number_observations_unique": 1382,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 37.4
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [4.56,4.23],
      "number_observations": 12317,
      "number_observations_unique": 1307,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 44.3
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [5.00,4.56],
      "number_observations": 11372,
      "number_observations_unique": 1209,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 44.6
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [5.59,5.00],
      "number_observations": 10225,
      "number_observations_unique": 1099,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 41.2
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [6.46,5.59],
      "number_observations": 8745,
      "number_observations_unique": 956,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 37.7
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [7.91,6.46],
      "number_observations": 7805,
      "number_observations_unique": 821,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 47.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [11.18,7.91],
      "number_observations": 6066,
      "number_observations_unique": 640,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 62.7
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [48.28,11.18],
      "number_observations": 3255,
      "number_observations_unique": 349,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 60.5
        },
        {
          "type": "Completeness",
          "value": 98.60
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):


Binned data generated from MXLIMS-JSON (via JavaScript):