Data quality metrics extracted from 3sx5.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": "e513e1653059185bb7cf90082a73ec13",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 52.50,
    "b": 149.78,
    "c": 79.33,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [74.953,1.430],
    "number_observations_unique": 55579,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.031
      },
      {
        "type": "I/SigI",
        "value": 20.7
      },
      {
        "type": "Completeness",
        "value": 95.6
      },
      {
        "type": "Redundancy",
        "value": 4.240
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.480,1.430],
      "number_observations": 17323,
      "number_observations_unique": 5096,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.301
        },
        {
          "type": "I/SigI",
          "value": 3.400
        },
        {
          "type": "Completeness",
          "value": 89.200
        },
        {
          "type": "Redundancy",
          "value": 3.370
        }
      ]
    },
    {
      "resolution_limits": [1.540,1.480],
      "number_observations": 19515,
      "number_observations_unique": 5326,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.233
        },
        {
          "type": "I/SigI",
          "value": 4.300
        },
        {
          "type": "Completeness",
          "value": 92.400
        },
        {
          "type": "Redundancy",
          "value": 3.640
        }
      ]
    },
    {
      "resolution_limits": [1.610,1.540],
      "number_observations": 20357,
      "number_observations_unique": 5352,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.182
        },
        {
          "type": "I/SigI",
          "value": 5.400
        },
        {
          "type": "Completeness",
          "value": 93.100
        },
        {
          "type": "Redundancy",
          "value": 3.780
        }
      ]
    },
    {
      "resolution_limits": [1.700,1.610],
      "number_observations": 21671,
      "number_observations_unique": 5465,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "I/SigI",
          "value": 6.800
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 3.940
        }
      ]
    },
    {
      "resolution_limits": [1.800,1.700],
      "number_observations": 22803,
      "number_observations_unique": 5509,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "I/SigI",
          "value": 8.900
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    },
    {
      "resolution_limits": [1.940,1.800],
      "number_observations": 25613,
      "number_observations_unique": 5643,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 12.900
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 4.500
        }
      ]
    },
    {
      "resolution_limits": [2.140,1.940],
      "number_observations": 26721,
      "number_observations_unique": 5661,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 17.400
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 4.690
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.140],
      "number_observations": 27575,
      "number_observations_unique": 5752,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 23.600
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 4.770
        }
      ]
    },
    {
      "resolution_limits": [3.080,2.440],
      "number_observations": 28002,
      "number_observations_unique": 5853,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 35.800
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.760
        }
      ]
    },
    {
      "resolution_limits": [19.810,3.080],
      "number_observations": 28097,
      "number_observations_unique": 5922,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 67.000
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 4.690
        }
      ]
    }
  ]

}
  

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


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