Data quality metrics extracted from 4r1k.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": "5ae5cc32f4827d40d49a817f4d5cc225",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 105.646,
    "b": 59.318,
    "c": 58.411,
    "alpha": 90.00,
    "beta": 101.38,
    "gamma": 90.00
  },
  "wavelengths": [0.97939,0.91837,0.97882],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.844,2.56],
    "number_observations_unique": 11309,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.102
      },
      {
        "type": "I/SigI",
        "value": 10.160
      },
      {
        "type": "Completeness",
        "value": 97.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.650,2.560],
      "number_observations": 4245,
      "number_observations_unique": 1109,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.652
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 97.500
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.650],
      "number_observations": 4217,
      "number_observations_unique": 1153,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.544
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    },
    {
      "resolution_limits": [2.880,2.760],
      "number_observations": 3713,
      "number_observations_unique": 1047,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.352
        },
        {
          "type": "I/SigI",
          "value": 3.6
        },
        {
          "type": "Completeness",
          "value": 95.700
        }
      ]
    },
    {
      "resolution_limits": [3.030,2.880],
      "number_observations": 4488,
      "number_observations_unique": 1128,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.240
        },
        {
          "type": "I/SigI",
          "value": 5.4
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [3.220,3.030],
      "number_observations": 4513,
      "number_observations_unique": 1142,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "I/SigI",
          "value": 7.6
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.220],
      "number_observations": 4444,
      "number_observations_unique": 1142,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "I/SigI",
          "value": 10.2
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [3.820,3.470],
      "number_observations": 4263,
      "number_observations_unique": 1145,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 12.6
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [4.370,3.820],
      "number_observations": 3857,
      "number_observations_unique": 1087,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 16.8
        },
        {
          "type": "Completeness",
          "value": 94.400
        }
      ]
    },
    {
      "resolution_limits": [5.480,4.370],
      "number_observations": 4446,
      "number_observations_unique": 1143,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 19.8
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [42.844,5.480],
      "number_observations": 4287,
      "number_observations_unique": 1172,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 20.4
        },
        {
          "type": "Completeness",
          "value": 96.100
        }
      ]
    }
  ]

}
  

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


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