Data quality metrics extracted from 5p5m.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": "b3ce720c3cc774bf3ab3a91832e1c8a8",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.332,
    "b": 73.095,
    "c": 52.731,
    "alpha": 90.00,
    "beta": 109.39,
    "gamma": 90.00
  },
  "wavelengths": [0.91841],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.761,1.180],
    "number_observations": 361917,
    "number_observations_unique": 101460,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.054
      },
      {
        "type": "R(meas)",
        "value": 0.064
      },
      {
        "type": "I/SigI",
        "value": 12.630
      },
      {
        "type": "Completeness",
        "value": 95.300
      },
      {
        "type": "Redundancy",
        "value": 3.567
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.250,1.180],
      "number_observations": 32770,
      "number_observations_unique": 12873,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.280
        },
        {
          "type": "R(meas)",
          "value": 0.351
        },
        {
          "type": "I/SigI",
          "value": 2.850
        },
        {
          "type": "Completeness",
          "value": 75.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.876
        }
      ]
    },
    {
      "resolution_limits": [1.340,1.250],
      "number_observations": 55972,
      "number_observations_unique": 15711,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.241
        },
        {
          "type": "R(meas)",
          "value": 0.282
        },
        {
          "type": "I/SigI",
          "value": 4.200
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.935
        }
      ]
    },
    {
      "resolution_limits": [1.440,1.340],
      "number_observations": 54902,
      "number_observations_unique": 14938,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.179
        },
        {
          "type": "R(meas)",
          "value": 0.209
        },
        {
          "type": "I/SigI",
          "value": 5.850
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.961
        }
      ]
    },
    {
      "resolution_limits": [1.580,1.440],
      "number_observations": 52968,
      "number_observations_unique": 13823,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "R(meas)",
          "value": 0.149
        },
        {
          "type": "I/SigI",
          "value": 8.450
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [1.770,1.580],
      "number_observations": 46206,
      "number_observations_unique": 12499,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.107
        },
        {
          "type": "I/SigI",
          "value": 11.670
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [2.040,1.770],
      "number_observations": 42636,
      "number_observations_unique": 11044,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 18.330
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [2.500,2.040],
      "number_observations": 35142,
      "number_observations_unique": 9343,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 25.340
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.530,2.500],
      "number_observations": 26645,
      "number_observations_unique": 7226,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 31.950
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [42.761,3.530],
      "number_observations": 14676,
      "number_observations_unique": 4003,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 39.650
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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


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