Data quality metrics extracted from 3sx3.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": "c157cfa007eeaa19cc405fcf4ab9868b",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 52.39,
    "b": 149.12,
    "c": 79.46,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [74.536,1.450],
    "number_observations_unique": 53446,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.042
      },
      {
        "type": "I/SigI",
        "value": 16.0
      },
      {
        "type": "Completeness",
        "value": 96.3
      },
      {
        "type": "Redundancy",
        "value": 4.27
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.500,1.450],
      "number_observations": 18418,
      "number_observations_unique": 5256,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.371
        },
        {
          "type": "I/SigI",
          "value": 3.000
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 3.480
        }
      ]
    },
    {
      "resolution_limits": [1.560,1.500],
      "number_observations": 19027,
      "number_observations_unique": 5316,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.311
        },
        {
          "type": "I/SigI",
          "value": 3.400
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 3.550
        }
      ]
    },
    {
      "resolution_limits": [1.630,1.560],
      "number_observations": 19448,
      "number_observations_unique": 5312,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.252
        },
        {
          "type": "I/SigI",
          "value": 4.200
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 3.640
        }
      ]
    },
    {
      "resolution_limits": [1.720,1.630],
      "number_observations": 20813,
      "number_observations_unique": 5426,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.199
        },
        {
          "type": "I/SigI",
          "value": 5.100
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 3.810
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.720],
      "number_observations": 22148,
      "number_observations_unique": 5360,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.153
        },
        {
          "type": "I/SigI",
          "value": 6.900
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 4.090
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.830],
      "number_observations": 24668,
      "number_observations_unique": 5428,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "I/SigI",
          "value": 9.300
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 4.490
        }
      ]
    },
    {
      "resolution_limits": [2.170,1.970],
      "number_observations": 25722,
      "number_observations_unique": 5413,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 12.000
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 4.710
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.170],
      "number_observations": 26271,
      "number_observations_unique": 5390,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 17.600
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 4.840
        }
      ]
    },
    {
      "resolution_limits": [3.120,2.480],
      "number_observations": 26677,
      "number_observations_unique": 5330,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 26.600
        },
        {
          "type": "Completeness",
          "value": 95.100
        },
        {
          "type": "Redundancy",
          "value": 4.980
        }
      ]
    },
    {
      "resolution_limits": [19.870,3.120],
      "number_observations": 26865,
      "number_observations_unique": 5215,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 55.800
        },
        {
          "type": "Completeness",
          "value": 89.900
        },
        {
          "type": "Redundancy",
          "value": 5.130
        }
      ]
    }
  ]

}
  

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


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