Data quality metrics extracted from 4u9q.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": "1bbc037db7b5a3a8c85c40a139efcbca",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 56.183,
    "b": 81.703,
    "c": 85.065,
    "alpha": 90.00,
    "beta": 92.71,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45,2.100],
    "number_observations": 187588,
    "number_observations_unique": 44861,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.128
      },
      {
        "type": "R(meas)",
        "value": 0.147
      },
      {
        "type": "I/SigI",
        "value": 8.020
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 4.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.200,2.100],
      "number_observations": 24448,
      "number_observations_unique": 5811,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.351
        },
        {
          "type": "R(meas)",
          "value": 1.547
        },
        {
          "type": "I/SigI",
          "value": 1.200
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.300,2.200],
      "number_observations": 20418,
      "number_observations_unique": 4851,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.124
        },
        {
          "type": "R(meas)",
          "value": 1.286
        },
        {
          "type": "I/SigI",
          "value": 1.540
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.500,2.300],
      "number_observations": 31799,
      "number_observations_unique": 7523,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.814
        },
        {
          "type": "R(meas)",
          "value": 0.930
        },
        {
          "type": "I/SigI",
          "value": 2.280
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.000,2.500],
      "number_observations": 84558,
      "number_observations_unique": 20100,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "R(meas)",
          "value": 0.175
        },
        {
          "type": "I/SigI",
          "value": 8.530
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [5.000,4.000],
      "number_observations": 12871,
      "number_observations_unique": 3175,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 22.430
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [6.000,5.000],
      "number_observations": 5728,
      "number_observations_unique": 1418,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 23.760
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [10.000,6.000],
      "number_observations": 6176,
      "number_observations_unique": 1550,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 25.760
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [45,10.000],
      "number_observations": 1590,
      "number_observations_unique": 433,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 27.150
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    }
  ]

}
  

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


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