Data quality metrics extracted from 4k4k.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": "af408a089e925317cb1c1aed09749dcd",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 59.398,
    "b": 140.225,
    "c": 53.450,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91837,0.97941,0.97874],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.320,1.67],
    "number_observations_unique": 52130,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.061
      },
      {
        "type": "I/SigI",
        "value": 12.320
      },
      {
        "type": "Completeness",
        "value": 98.800
      },
      {
        "type": "Redundancy",
        "value": 3.66
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.71,1.67],
      "number_observations": 14303,
      "number_observations_unique": 3804,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.956
        },
        {
          "type": "I/SigI",
          "value": 1.7
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 3.8
        }
      ]
    },
    {
      "resolution_limits": [1.76,1.71],
      "number_observations": 13762,
      "number_observations_unique": 3701,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.749
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 3.7
        }
      ]
    },
    {
      "resolution_limits": [1.81,1.76],
      "number_observations": 13218,
      "number_observations_unique": 3604,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.566
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 98.8
        },
        {
          "type": "Redundancy",
          "value": 3.7
        }
      ]
    },
    {
      "resolution_limits": [1.87,1.81],
      "number_observations": 12027,
      "number_observations_unique": 3505,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.427
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 98.9
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [1.93,1.87],
      "number_observations": 12301,
      "number_observations_unique": 3396,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.326
        },
        {
          "type": "I/SigI",
          "value": 4.7
        },
        {
          "type": "Completeness",
          "value": 99.1
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [2.00,1.93],
      "number_observations": 12747,
      "number_observations_unique": 3346,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.235
        },
        {
          "type": "I/SigI",
          "value": 6.6
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 3.8
        }
      ]
    },
    {
      "resolution_limits": [2.07,2.00],
      "number_observations": 11965,
      "number_observations_unique": 3164,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.171
        },
        {
          "type": "I/SigI",
          "value": 8.5
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 3.8
        }
      ]
    },
    {
      "resolution_limits": [2.16,2.07],
      "number_observations": 11619,
      "number_observations_unique": 3095,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "I/SigI",
          "value": 10.3
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 3.8
        }
      ]
    },
    {
      "resolution_limits": [2.25,2.16],
      "number_observations": 10894,
      "number_observations_unique": 2941,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "I/SigI",
          "value": 11.8
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 3.7
        }
      ]
    },
    {
      "resolution_limits": [2.36,2.25],
      "number_observations": 10100,
      "number_observations_unique": 2808,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "I/SigI",
          "value": 13.5
        },
        {
          "type": "Completeness",
          "value": 98.1
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [2.49,2.36],
      "number_observations": 9472,
      "number_observations_unique": 2686,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 15.3
        },
        {
          "type": "Completeness",
          "value": 98.8
        },
        {
          "type": "Redundancy",
          "value": 3.5
        }
      ]
    },
    {
      "resolution_limits": [2.64,2.49],
      "number_observations": 9812,
      "number_observations_unique": 2558,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 18.7
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 3.8
        }
      ]
    },
    {
      "resolution_limits": [2.82,2.64],
      "number_observations": 9208,
      "number_observations_unique": 2448,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 21.8
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 3.8
        }
      ]
    },
    {
      "resolution_limits": [3.05,2.82],
      "number_observations": 8354,
      "number_observations_unique": 2249,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 28.0
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 3.7
        }
      ]
    },
    {
      "resolution_limits": [3.34,3.05],
      "number_observations": 7303,
      "number_observations_unique": 2071,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 34.9
        },
        {
          "type": "Completeness",
          "value": 98.2
        },
        {
          "type": "Redundancy",
          "value": 3.5
        }
      ]
    },
    {
      "resolution_limits": [3.73,3.34],
      "number_observations": 6240,
      "number_observations_unique": 1821,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 43.1
        },
        {
          "type": "Completeness",
          "value": 96.7
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [4.31,3.73],
      "number_observations": 6257,
      "number_observations_unique": 1684,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 50.0
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 3.7
        }
      ]
    },
    {
      "resolution_limits": [5.28,4.31],
      "number_observations": 5196,
      "number_observations_unique": 1447,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 53.0
        },
        {
          "type": "Completeness",
          "value": 99.1
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [7.47,5.28],
      "number_observations": 3666,
      "number_observations_unique": 1120,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 44.5
        },
        {
          "type": "Completeness",
          "value": 97.4
        },
        {
          "type": "Redundancy",
          "value": 3.3
        }
      ]
    },
    {
      "resolution_limits": [45.32,7.47],
      "number_observations": 2388,
      "number_observations_unique": 682,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 50.3
        },
        {
          "type": "Completeness",
          "value": 98.6
        },
        {
          "type": "Redundancy",
          "value": 3.5
        }
      ]
    }
  ]

}
  

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


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