Data quality metrics extracted from 3s3b.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": "b3f2deb774605bc7be60ec27a4faa73b",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 109.92,
    "b": 109.92,
    "c": 170.11,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.12700],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [92.323,3.300],
    "number_observations_unique": 16369,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.148
      },
      {
        "type": "I/SigI",
        "value": 16.200
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 24.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.480,3.300],
      "number_observations": 56020,
      "number_observations_unique": 2343,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.562
        },
        {
          "type": "I/SigI",
          "value": 1.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 23.900
        }
      ]
    },
    {
      "resolution_limits": [3.690,3.480],
      "number_observations": 53022,
      "number_observations_unique": 2212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.368
        },
        {
          "type": "I/SigI",
          "value": 2.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 24.000
        }
      ]
    },
    {
      "resolution_limits": [3.940,3.690],
      "number_observations": 49824,
      "number_observations_unique": 2069,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.273
        },
        {
          "type": "I/SigI",
          "value": 2.500
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 24.100
        }
      ]
    },
    {
      "resolution_limits": [4.260,3.940],
      "number_observations": 47777,
      "number_observations_unique": 1960,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.201
        },
        {
          "type": "I/SigI",
          "value": 3.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 24.400
        }
      ]
    },
    {
      "resolution_limits": [4.670,4.260],
      "number_observations": 44361,
      "number_observations_unique": 1793,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.169
        },
        {
          "type": "I/SigI",
          "value": 3.600
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 24.700
        }
      ]
    },
    {
      "resolution_limits": [5.220,4.670],
      "number_observations": 42526,
      "number_observations_unique": 1660,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.150
        },
        {
          "type": "I/SigI",
          "value": 3.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 25.600
        }
      ]
    },
    {
      "resolution_limits": [6.020,5.220],
      "number_observations": 39180,
      "number_observations_unique": 1455,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "I/SigI",
          "value": 4.600
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 26.900
        }
      ]
    },
    {
      "resolution_limits": [7.380,6.020],
      "number_observations": 34522,
      "number_observations_unique": 1267,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "I/SigI",
          "value": 4.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 27.200
        }
      ]
    },
    {
      "resolution_limits": [10.440,7.380],
      "number_observations": 26490,
      "number_observations_unique": 1003,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 7.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 26.400
        }
      ]
    },
    {
      "resolution_limits": [85.055,10.440],
      "number_observations": 14023,
      "number_observations_unique": 607,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 8.800
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 23.100
        }
      ]
    }
  ]

}
  

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


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