Data quality metrics extracted from 3kkg.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": "2f234b55f8c1f22ec4bd76f65ee1cefb",
  "space_group_name": "P 65 2 2",
  "unit_cell": {
    "a": 57.036,
    "b": 57.036,
    "c": 181.140,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.91162,0.97925,0.97911],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.210,1.40],
    "number_observations_unique": 34674,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.069
      },
      {
        "type": "I/SigI",
        "value": 18.600
      },
      {
        "type": "Completeness",
        "value": 98.400
      },
      {
        "type": "Redundancy",
        "value": 9.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.44,1.40],
      "number_observations": 24120,
      "number_observations_unique": 2472,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.988
        },
        {
          "type": "I/SigI",
          "value": 0.8
        },
        {
          "type": "Completeness",
          "value": 97.00
        },
        {
          "type": "Redundancy",
          "value": 9.80
        }
      ]
    },
    {
      "resolution_limits": [1.48,1.44],
      "number_observations": 23368,
      "number_observations_unique": 2388,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.760
        },
        {
          "type": "I/SigI",
          "value": 1.0
        },
        {
          "type": "Completeness",
          "value": 97.30
        },
        {
          "type": "Redundancy",
          "value": 9.80
        }
      ]
    },
    {
      "resolution_limits": [1.52,1.48],
      "number_observations": 22906,
      "number_observations_unique": 2351,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.552
        },
        {
          "type": "I/SigI",
          "value": 1.4
        },
        {
          "type": "Completeness",
          "value": 97.40
        },
        {
          "type": "Redundancy",
          "value": 9.70
        }
      ]
    },
    {
      "resolution_limits": [1.57,1.52],
      "number_observations": 22400,
      "number_observations_unique": 2296,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.433
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 97.70
        },
        {
          "type": "Redundancy",
          "value": 9.80
        }
      ]
    },
    {
      "resolution_limits": [1.62,1.57],
      "number_observations": 21655,
      "number_observations_unique": 2225,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.340
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 97.80
        },
        {
          "type": "Redundancy",
          "value": 9.70
        }
      ]
    },
    {
      "resolution_limits": [1.67,1.62],
      "number_observations": 21213,
      "number_observations_unique": 2182,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.273
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 98.10
        },
        {
          "type": "Redundancy",
          "value": 9.70
        }
      ]
    },
    {
      "resolution_limits": [1.74,1.67],
      "number_observations": 20311,
      "number_observations_unique": 2092,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.218
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 98.20
        },
        {
          "type": "Redundancy",
          "value": 9.70
        }
      ]
    },
    {
      "resolution_limits": [1.81,1.74],
      "number_observations": 19477,
      "number_observations_unique": 2018,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "I/SigI",
          "value": 4.4
        },
        {
          "type": "Completeness",
          "value": 98.40
        },
        {
          "type": "Redundancy",
          "value": 9.70
        }
      ]
    },
    {
      "resolution_limits": [1.89,1.81],
      "number_observations": 19008,
      "number_observations_unique": 1966,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "I/SigI",
          "value": 5.6
        },
        {
          "type": "Completeness",
          "value": 98.60
        },
        {
          "type": "Redundancy",
          "value": 9.70
        }
      ]
    },
    {
      "resolution_limits": [1.98,1.89],
      "number_observations": 18115,
      "number_observations_unique": 1880,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "I/SigI",
          "value": 6.8
        },
        {
          "type": "Completeness",
          "value": 98.70
        },
        {
          "type": "Redundancy",
          "value": 9.60
        }
      ]
    },
    {
      "resolution_limits": [2.09,1.98],
      "number_observations": 17081,
      "number_observations_unique": 1790,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 7.5
        },
        {
          "type": "Completeness",
          "value": 99.00
        },
        {
          "type": "Redundancy",
          "value": 9.50
        }
      ]
    },
    {
      "resolution_limits": [2.21,2.09],
      "number_observations": 16385,
      "number_observations_unique": 1717,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "I/SigI",
          "value": 8.3
        },
        {
          "type": "Completeness",
          "value": 99.00
        },
        {
          "type": "Redundancy",
          "value": 9.50
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.21],
      "number_observations": 15352,
      "number_observations_unique": 1623,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 9.1
        },
        {
          "type": "Completeness",
          "value": 99.30
        },
        {
          "type": "Redundancy",
          "value": 9.50
        }
      ]
    },
    {
      "resolution_limits": [2.56,2.37],
      "number_observations": 14157,
      "number_observations_unique": 1506,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 9.8
        },
        {
          "type": "Completeness",
          "value": 99.30
        },
        {
          "type": "Redundancy",
          "value": 9.40
        }
      ]
    },
    {
      "resolution_limits": [2.80,2.56],
      "number_observations": 13159,
      "number_observations_unique": 1415,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 11.1
        },
        {
          "type": "Completeness",
          "value": 99.50
        },
        {
          "type": "Redundancy",
          "value": 9.30
        }
      ]
    },
    {
      "resolution_limits": [3.13,2.80],
      "number_observations": 11913,
      "number_observations_unique": 1297,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 11.5
        },
        {
          "type": "Completeness",
          "value": 99.60
        },
        {
          "type": "Redundancy",
          "value": 9.20
        }
      ]
    },
    {
      "resolution_limits": [3.61,3.13],
      "number_observations": 10581,
      "number_observations_unique": 1168,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 13.0
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 9.10
        }
      ]
    },
    {
      "resolution_limits": [4.43,3.61],
      "number_observations": 8884,
      "number_observations_unique": 1002,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 13.9
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 8.90
        }
      ]
    },
    {
      "resolution_limits": [6.26,4.43],
      "number_observations": 6808,
      "number_observations_unique": 812,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 14.7
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 8.40
        }
      ]
    },
    {
      "resolution_limits": [29.21,6.26],
      "number_observations": 3502,
      "number_observations_unique": 474,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 14.8
        },
        {
          "type": "Completeness",
          "value": 96.00
        },
        {
          "type": "Redundancy",
          "value": 7.40
        }
      ]
    }
  ]

}
  

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


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