Data quality metrics extracted from 4q15.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": "da3b31d6445787b53a1d2acc220f3a05",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 76.58,
    "b": 78.09,
    "c": 167.82,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97857],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.350],
    "number_observations_unique": 42603,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.064
      },
      {
        "type": "I/SigI",
        "value": 19.820
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 5.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.410,2.350],
      "number_observations": 16238,
      "number_observations_unique": 3090,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.547
        },
        {
          "type": "I/SigI",
          "value": 3.240
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.410],
      "number_observations": 15970,
      "number_observations_unique": 3041,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.481
        },
        {
          "type": "I/SigI",
          "value": 3.700
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.480],
      "number_observations": 15547,
      "number_observations_unique": 2955,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.387
        },
        {
          "type": "I/SigI",
          "value": 4.550
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.550],
      "number_observations": 14975,
      "number_observations_unique": 2857,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.324
        },
        {
          "type": "I/SigI",
          "value": 5.410
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.630],
      "number_observations": 14603,
      "number_observations_unique": 2792,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.275
        },
        {
          "type": "I/SigI",
          "value": 6.330
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.710],
      "number_observations": 13955,
      "number_observations_unique": 2688,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.222
        },
        {
          "type": "I/SigI",
          "value": 7.740
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.810],
      "number_observations": 13447,
      "number_observations_unique": 2591,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.179
        },
        {
          "type": "I/SigI",
          "value": 9.360
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.030,2.910],
      "number_observations": 13114,
      "number_observations_unique": 2530,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "I/SigI",
          "value": 12.270
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.170,3.030],
      "number_observations": 12358,
      "number_observations_unique": 2391,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "I/SigI",
          "value": 14.640
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [3.320,3.170],
      "number_observations": 11815,
      "number_observations_unique": 2311,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 19.220
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.320],
      "number_observations": 11173,
      "number_observations_unique": 2200,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 25.270
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [3.720,3.500],
      "number_observations": 10485,
      "number_observations_unique": 2087,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 30.530
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.970,3.720],
      "number_observations": 9821,
      "number_observations_unique": 1965,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 35.950
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [4.290,3.970],
      "number_observations": 9086,
      "number_observations_unique": 1838,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 40.610
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [4.700,4.290],
      "number_observations": 8258,
      "number_observations_unique": 1694,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 47.580
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [5.250,4.700],
      "number_observations": 7592,
      "number_observations_unique": 1566,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 48.580
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [6.070,5.250],
      "number_observations": 6620,
      "number_observations_unique": 1378,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 44.950
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [7.430,6.070],
      "number_observations": 5516,
      "number_observations_unique": 1176,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 47.330
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [10.510,7.430],
      "number_observations": 4140,
      "number_observations_unique": 942,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 57.940
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [50.0,10.510],
      "number_observations": 1792,
      "number_observations_unique": 511,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 54.000
        },
        {
          "type": "Completeness",
          "value": 88.900
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.480
High resolution limit [Å] 2.350 10.510 2.410
R(merge) 0.0640 0.0170 0.4810
Completeness [%] 99.6 88.9 99.7
Multiplicity 5.1 - -


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

Resolution [Å] R(merge) Completeness [%]
50.000-10.510 0.0170 88.9
10.510-7.430 0.0190 99.5
7.430-6.070 0.0250 99.7
6.070-5.250 0.0270 99.8
5.250-4.700 0.0260 99.5
4.700-4.290 0.0270 99.6
4.290-3.970 0.0310 99.7
3.970-3.720 0.0380 99.7
3.720-3.500 0.0450 99.6
3.500-3.320 0.0550 99.5
3.320-3.170 0.0780 99.6
3.170-3.030 0.1070 99.5
3.030-2.910 0.1320 99.9
2.910-2.810 0.1790 99.7
2.810-2.710 0.2220 99.9
2.710-2.630 0.2750 99.5
2.630-2.550 0.3240 99.8
2.550-2.480 0.3870 99.8
2.480-2.410 0.4810 99.7
2.410-2.350 0.5470 99.9