Data quality metrics extracted from 3hk4.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": "05ff10e9d04ae77faff791a2e485027e",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 42.183,
    "b": 54.778,
    "c": 63.844,
    "alpha": 88.77,
    "beta": 84.91,
    "gamma": 73.56
  },
  "wavelengths": [0.91837,0.97894,0.97833],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.352,1.96],
    "number_observations_unique": 37927,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.045
      },
      {
        "type": "I/SigI",
        "value": 9.820
      },
      {
        "type": "Completeness",
        "value": 89.100
      },
      {
        "type": "Redundancy",
        "value": 2.02
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.03,1.96],
      "number_observations": 7546,
      "number_observations_unique": 6820,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.201
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 86.00
        }
      ]
    },
    {
      "resolution_limits": [2.11,2.03],
      "number_observations": 7373,
      "number_observations_unique": 6677,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.169
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 86.30
        }
      ]
    },
    {
      "resolution_limits": [2.21,2.11],
      "number_observations": 7749,
      "number_observations_unique": 7056,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 87.20
        }
      ]
    },
    {
      "resolution_limits": [2.32,2.21],
      "number_observations": 7023,
      "number_observations_unique": 6413,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 4.1
        },
        {
          "type": "Completeness",
          "value": 87.20
        }
      ]
    },
    {
      "resolution_limits": [2.47,2.32],
      "number_observations": 7878,
      "number_observations_unique": 7210,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 5.3
        },
        {
          "type": "Completeness",
          "value": 88.20
        }
      ]
    },
    {
      "resolution_limits": [2.66,2.47],
      "number_observations": 7523,
      "number_observations_unique": 6949,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 6.7
        },
        {
          "type": "Completeness",
          "value": 88.90
        }
      ]
    },
    {
      "resolution_limits": [2.93,2.66],
      "number_observations": 7597,
      "number_observations_unique": 7053,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 9.5
        },
        {
          "type": "Completeness",
          "value": 89.80
        }
      ]
    },
    {
      "resolution_limits": [3.35,2.93],
      "number_observations": 7517,
      "number_observations_unique": 7057,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 14.8
        },
        {
          "type": "Completeness",
          "value": 91.00
        }
      ]
    },
    {
      "resolution_limits": [4.21,3.35],
      "number_observations": 7605,
      "number_observations_unique": 7219,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 22.0
        },
        {
          "type": "Completeness",
          "value": 92.00
        }
      ]
    },
    {
      "resolution_limits": [28.352,4.21],
      "number_observations": 7647,
      "number_observations_unique": 7401,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 25.8
        },
        {
          "type": "Completeness",
          "value": 94.00
        }
      ]
    }
  ]

}
  

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


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