Data quality metrics extracted from 3k6o.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": "ea368398d87aa8f80c53381117c45c20",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 157.670,
    "b": 51.245,
    "c": 112.783,
    "alpha": 90.00,
    "beta": 135.03,
    "gamma": 90.00
  },
  "wavelengths": [0.91837,0.97922,0.97936],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.194,2.00],
    "number_observations_unique": 42806,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.061
      },
      {
        "type": "I/SigI",
        "value": 10.700
      },
      {
        "type": "Completeness",
        "value": 99.100
      },
      {
        "type": "Redundancy",
        "value": 2.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.05,2.00],
      "number_observations": 7572,
      "number_observations_unique": 3183,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.474
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Completeness",
          "value": 99.60
        },
        {
          "type": "Redundancy",
          "value": 2.40
        }
      ]
    },
    {
      "resolution_limits": [2.11,2.05],
      "number_observations": 7163,
      "number_observations_unique": 3046,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.375
        },
        {
          "type": "I/SigI",
          "value": 1.2
        },
        {
          "type": "Completeness",
          "value": 99.50
        },
        {
          "type": "Redundancy",
          "value": 2.40
        }
      ]
    },
    {
      "resolution_limits": [2.17,2.11],
      "number_observations": 7153,
      "number_observations_unique": 3011,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.309
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 99.60
        },
        {
          "type": "Redundancy",
          "value": 2.40
        }
      ]
    },
    {
      "resolution_limits": [2.24,2.17],
      "number_observations": 6987,
      "number_observations_unique": 2924,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.246
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 99.50
        },
        {
          "type": "Redundancy",
          "value": 2.40
        }
      ]
    },
    {
      "resolution_limits": [2.31,2.24],
      "number_observations": 6704,
      "number_observations_unique": 2838,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.197
        },
        {
          "type": "I/SigI",
          "value": 3.3
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 2.40
        }
      ]
    },
    {
      "resolution_limits": [2.39,2.31],
      "number_observations": 6524,
      "number_observations_unique": 2733,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.168
        },
        {
          "type": "I/SigI",
          "value": 4.5
        },
        {
          "type": "Completeness",
          "value": 99.60
        },
        {
          "type": "Redundancy",
          "value": 2.40
        }
      ]
    },
    {
      "resolution_limits": [2.48,2.39],
      "number_observations": 6243,
      "number_observations_unique": 2620,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "I/SigI",
          "value": 5.4
        },
        {
          "type": "Completeness",
          "value": 99.60
        },
        {
          "type": "Redundancy",
          "value": 2.40
        }
      ]
    },
    {
      "resolution_limits": [2.58,2.48],
      "number_observations": 6082,
      "number_observations_unique": 2554,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "I/SigI",
          "value": 5.6
        },
        {
          "type": "Completeness",
          "value": 99.60
        },
        {
          "type": "Redundancy",
          "value": 2.40
        }
      ]
    },
    {
      "resolution_limits": [2.70,2.58],
      "number_observations": 5873,
      "number_observations_unique": 2452,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "I/SigI",
          "value": 6.0
        },
        {
          "type": "Completeness",
          "value": 99.50
        },
        {
          "type": "Redundancy",
          "value": 2.40
        }
      ]
    },
    {
      "resolution_limits": [2.83,2.70],
      "number_observations": 5445,
      "number_observations_unique": 2302,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 6.8
        },
        {
          "type": "Completeness",
          "value": 99.30
        },
        {
          "type": "Redundancy",
          "value": 2.40
        }
      ]
    },
    {
      "resolution_limits": [2.98,2.83],
      "number_observations": 5301,
      "number_observations_unique": 2221,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "I/SigI",
          "value": 8.3
        },
        {
          "type": "Completeness",
          "value": 99.20
        },
        {
          "type": "Redundancy",
          "value": 2.40
        }
      ]
    },
    {
      "resolution_limits": [3.16,2.98],
      "number_observations": 5031,
      "number_observations_unique": 2106,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 8.8
        },
        {
          "type": "Completeness",
          "value": 99.10
        },
        {
          "type": "Redundancy",
          "value": 2.40
        }
      ]
    },
    {
      "resolution_limits": [3.38,3.16],
      "number_observations": 4712,
      "number_observations_unique": 1952,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 9.9
        },
        {
          "type": "Completeness",
          "value": 98.90
        },
        {
          "type": "Redundancy",
          "value": 2.40
        }
      ]
    },
    {
      "resolution_limits": [3.65,3.38],
      "number_observations": 4422,
      "number_observations_unique": 1846,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 11.8
        },
        {
          "type": "Completeness",
          "value": 98.80
        },
        {
          "type": "Redundancy",
          "value": 2.40
        }
      ]
    },
    {
      "resolution_limits": [4.00,3.65],
      "number_observations": 4011,
      "number_observations_unique": 1675,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 13.7
        },
        {
          "type": "Completeness",
          "value": 98.70
        },
        {
          "type": "Redundancy",
          "value": 2.40
        }
      ]
    },
    {
      "resolution_limits": [4.47,4.00],
      "number_observations": 3621,
      "number_observations_unique": 1508,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 16.2
        },
        {
          "type": "Completeness",
          "value": 98.20
        },
        {
          "type": "Redundancy",
          "value": 2.40
        }
      ]
    },
    {
      "resolution_limits": [5.16,4.47],
      "number_observations": 3277,
      "number_observations_unique": 1358,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 14.8
        },
        {
          "type": "Completeness",
          "value": 97.90
        },
        {
          "type": "Redundancy",
          "value": 2.40
        }
      ]
    },
    {
      "resolution_limits": [6.32,5.16],
      "number_observations": 2709,
      "number_observations_unique": 1129,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 13.3
        },
        {
          "type": "Completeness",
          "value": 97.30
        },
        {
          "type": "Redundancy",
          "value": 2.40
        }
      ]
    },
    {
      "resolution_limits": [8.94,6.32],
      "number_observations": 2074,
      "number_observations_unique": 873,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 13.3
        },
        {
          "type": "Completeness",
          "value": 96.50
        },
        {
          "type": "Redundancy",
          "value": 2.40
        }
      ]
    },
    {
      "resolution_limits": [28.19,8.94],
      "number_observations": 1093,
      "number_observations_unique": 475,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 15.1
        },
        {
          "type": "Completeness",
          "value": 92.50
        },
        {
          "type": "Redundancy",
          "value": 2.30
        }
      ]
    }
  ]

}
  

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


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