Data quality metrics extracted from 3s29.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": "53191d9932008646c31b9e6b92033043",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 277.16,
    "b": 261.50,
    "c": 161.10,
    "alpha": 90.00,
    "beta": 109.27,
    "gamma": 90.00
  },
  "wavelengths": [0.97856],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.596,2.850],
    "number_observations_unique": 249743,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.135
      },
      {
        "type": "I/SigI",
        "value": 7.600
      },
      {
        "type": "Completeness",
        "value": 99.400
      },
      {
        "type": "Redundancy",
        "value": 2.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.000,2.850],
      "number_observations": 94390,
      "number_observations_unique": 36468,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.681
        },
        {
          "type": "I/SigI",
          "value": 1.100
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [3.190,3.000],
      "number_observations": 89113,
      "number_observations_unique": 34494,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.439
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.190],
      "number_observations": 83599,
      "number_observations_unique": 32434,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.286
        },
        {
          "type": "I/SigI",
          "value": 2.500
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [3.680,3.410],
      "number_observations": 77499,
      "number_observations_unique": 30168,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.177
        },
        {
          "type": "I/SigI",
          "value": 4.000
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.680],
      "number_observations": 71257,
      "number_observations_unique": 27825,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "I/SigI",
          "value": 5.900
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [4.510,4.030],
      "number_observations": 64433,
      "number_observations_unique": 25155,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 8.600
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [5.200,4.510],
      "number_observations": 57017,
      "number_observations_unique": 22195,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 10.700
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [6.370,5.200],
      "number_observations": 48441,
      "number_observations_unique": 18764,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 10.700
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [9.010,6.370],
      "number_observations": 37158,
      "number_observations_unique": 14446,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 14.900
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [49.596,9.010],
      "number_observations": 19165,
      "number_observations_unique": 7794,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 21.800
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 2.500
        }
      ]
    }
  ]

}
  

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


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