Data quality metrics extracted from 4o29.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": "35581880d9aad2eb44fe94a2c30e01b3",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 73.72,
    "b": 35.67,
    "c": 66.29,
    "alpha": 90.00,
    "beta": 100.31,
    "gamma": 90.00
  },
  "wavelengths": [0.97890],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [65.22,2.900],
    "number_observations_unique": 3881,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.171
      },
      {
        "type": "I/SigI",
        "value": 7.990
      },
      {
        "type": "Completeness",
        "value": 98.900
      },
      {
        "type": "Redundancy",
        "value": 6.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.970,2.900],
      "number_observations": 1110,
      "number_observations_unique": 264,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.651
        },
        {
          "type": "I/SigI",
          "value": 1.790
        },
        {
          "type": "Completeness",
          "value": 88.900
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.970],
      "number_observations": 1658,
      "number_observations_unique": 257,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.768
        },
        {
          "type": "I/SigI",
          "value": 2.240
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [3.140,3.050],
      "number_observations": 1951,
      "number_observations_unique": 296,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.703
        },
        {
          "type": "I/SigI",
          "value": 2.490
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.240,3.140],
      "number_observations": 1686,
      "number_observations_unique": 254,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.540
        },
        {
          "type": "I/SigI",
          "value": 3.450
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.240],
      "number_observations": 1578,
      "number_observations_unique": 245,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.475
        },
        {
          "type": "I/SigI",
          "value": 3.770
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [3.460,3.350],
      "number_observations": 1608,
      "number_observations_unique": 252,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.339
        },
        {
          "type": "I/SigI",
          "value": 5.320
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.460],
      "number_observations": 1568,
      "number_observations_unique": 241,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.263
        },
        {
          "type": "I/SigI",
          "value": 6.570
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [3.740,3.590],
      "number_observations": 1449,
      "number_observations_unique": 233,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.254
        },
        {
          "type": "I/SigI",
          "value": 7.290
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.740],
      "number_observations": 1314,
      "number_observations_unique": 213,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.197
        },
        {
          "type": "I/SigI",
          "value": 8.640
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.910],
      "number_observations": 1341,
      "number_observations_unique": 217,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.174
        },
        {
          "type": "I/SigI",
          "value": 9.570
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [4.320,4.100],
      "number_observations": 1177,
      "number_observations_unique": 193,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "I/SigI",
          "value": 11.000
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [4.580,4.320],
      "number_observations": 1200,
      "number_observations_unique": 199,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "I/SigI",
          "value": 12.970
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [4.900,4.580],
      "number_observations": 1069,
      "number_observations_unique": 176,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 13.610
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [5.290,4.900],
      "number_observations": 1015,
      "number_observations_unique": 169,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 12.140
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.790,5.290],
      "number_observations": 993,
      "number_observations_unique": 159,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 12.280
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [6.480,5.790],
      "number_observations": 857,
      "number_observations_unique": 141,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "I/SigI",
          "value": 11.910
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [7.480,6.480],
      "number_observations": 790,
      "number_observations_unique": 131,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 14.290
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [9.160,7.480],
      "number_observations": 620,
      "number_observations_unique": 104,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 17.510
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [12.960,9.160],
      "number_observations": 510,
      "number_observations_unique": 88,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 19.980
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [65.22,12.960],
      "number_observations": 217,
      "number_observations_unique": 49,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 13.340
        },
        {
          "type": "Completeness",
          "value": 94.200
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 65.220 65.220 3.050
High resolution limit [Å] 2.900 12.960 2.970
R(merge) 0.1710 0.0630 0.7680
Completeness [%] 98.9 94.2 100.0
Multiplicity 6.1 - -


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

Resolution [Å] R(merge) Completeness [%]
65.220-12.960 0.0630 94.2
12.960-9.160 0.0550 98.9
9.160-7.480 0.0680 100.0
7.480-6.480 0.0910 98.5
6.480-5.790 0.1320 98.6
5.790-5.290 0.1090 100.0
5.290-4.900 0.1140 100.0
4.900-4.580 0.1090 98.3
4.580-4.320 0.1180 100.0
4.320-4.100 0.1400 100.0
4.100-3.910 0.1740 99.5
3.910-3.740 0.1970 100.0
3.740-3.590 0.2540 99.1
3.590-3.460 0.2630 100.0
3.460-3.350 0.3390 99.2
3.350-3.240 0.4750 100.0
3.240-3.140 0.5400 99.6
3.140-3.050 0.7030 99.7
3.050-2.970 0.7680 100.0
2.970-2.900 0.6510 88.9