Data quality metrics extracted from 5sqp.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": "3a84908bc24bb7b83553a68fe8b17b8f",
  "space_group_name": "P 43",
  "unit_cell": {
    "a": 88.807,
    "b": 88.807,
    "c": 39.549,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.88557],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.720,1.050],
    "number_observations": 911401,
    "number_observations_unique": 143031,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.057
      },
      {
        "type": "R(meas)",
        "value": 0.062
      },
      {
        "type": "I/SigI",
        "value": 12.450
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 6.372
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.120,1.050],
      "number_observations": 142265,
      "number_observations_unique": 22873,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.671
        },
        {
          "type": "R(meas)",
          "value": 0.733
        },
        {
          "type": "I/SigI",
          "value": 1.790
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 6.220
        },
        {
          "type": "CC(1/2)",
          "value": 0.896
        }
      ]
    },
    {
      "resolution_limits": [1.190,1.120],
      "number_observations": 138766,
      "number_observations_unique": 21654,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.394
        },
        {
          "type": "R(meas)",
          "value": 0.430
        },
        {
          "type": "I/SigI",
          "value": 3.260
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.408
        },
        {
          "type": "CC(1/2)",
          "value": 0.959
        }
      ]
    },
    {
      "resolution_limits": [1.290,1.190],
      "number_observations": 130337,
      "number_observations_unique": 20193,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.246
        },
        {
          "type": "R(meas)",
          "value": 0.268
        },
        {
          "type": "I/SigI",
          "value": 5.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.455
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [1.410,1.290],
      "number_observations": 122333,
      "number_observations_unique": 18664,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.164
        },
        {
          "type": "R(meas)",
          "value": 0.179
        },
        {
          "type": "I/SigI",
          "value": 8.390
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.554
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [1.580,1.410],
      "number_observations": 109811,
      "number_observations_unique": 16788,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.121
        },
        {
          "type": "I/SigI",
          "value": 13.650
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.541
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [1.820,1.580],
      "number_observations": 95786,
      "number_observations_unique": 14871,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "R(meas)",
          "value": 0.087
        },
        {
          "type": "I/SigI",
          "value": 21.020
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.441
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.230,1.820],
      "number_observations": 76610,
      "number_observations_unique": 12629,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 27.790
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.066
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.150,2.230],
      "number_observations": 60867,
      "number_observations_unique": 9820,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 32.450
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.198
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [39.720,3.150],
      "number_observations": 34626,
      "number_observations_unique": 5539,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 34.690
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.251
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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